/angle-scan 130-nbo

ATOM INFO

Atomic coordinates [Å]

168
/angle-scan 130-nbo
Np	-0.479062	0.044537	-0.038187
C	-2.969323	-0.063754	0.061495
H	-3.093657	1.031709	0.122865
H	-3.130112	-0.375145	-0.987742
C	-3.841952	-0.759530	1.003994
C	-4.310463	-2.076012	0.774935
H	-4.047964	-2.571698	-0.162505
C	-5.099044	-2.748970	1.705209
H	-5.438326	-3.764520	1.485805
C	-5.466773	-2.135797	2.908565
H	-6.088451	-2.660929	3.635319
C	-5.031887	-0.827383	3.151013
H	-5.318517	-0.321818	4.076965
C	-4.238735	-0.157121	2.223069
H	-3.907794	0.863881	2.434276
P	0.324825	-2.573072	-2.516620
N	0.108901	-1.374536	-1.528156
N	0.506392	-4.127592	-1.878333
N	1.802749	-2.670835	-3.389629
N	-0.933334	-2.652712	-3.632115
C	1.766952	-4.759640	-2.250868
H	1.616704	-5.515520	-3.046592
H	2.226751	-5.269943	-1.390512
C	2.682962	-3.641558	-2.738643
H	3.227362	-3.205071	-1.879473
H	3.425692	-4.034033	-3.448682
C	-0.308328	-4.724692	-0.789274
C	0.359223	-4.443477	0.569628
H	1.383482	-4.845508	0.598710
H	-0.207764	-4.910055	1.388732
H	0.406291	-3.360314	0.750956
C	-0.424290	-6.241333	-1.022939
H	-0.872948	-6.449095	-2.005447
H	-1.068938	-6.684079	-0.250616
H	0.549545	-6.748279	-0.971618
C	-1.723274	-4.134632	-0.785377
H	-1.702286	-3.045292	-0.652652
H	-2.292433	-4.563039	0.050915
H	-2.251425	-4.361235	-1.721588
C	2.447704	-1.464305	-3.983274
C	3.265228	-0.684974	-2.934735
H	2.616216	-0.367595	-2.107679
H	3.712911	0.208066	-3.393220
H	4.085629	-1.290749	-2.524437
C	3.369845	-1.918634	-5.128229
H	4.209310	-2.529260	-4.767107
H	3.797378	-1.040024	-5.632428
H	2.807507	-2.504534	-5.869498
C	1.377431	-0.530605	-4.567358
H	0.769659	-1.040174	-5.325837
H	1.871639	0.328557	-5.042059
H	0.714520	-0.147375	-3.780017
C	-1.041073	-3.794832	-4.539519
H	-2.083663	-4.159728	-4.528320
H	-0.433273	-4.608165	-4.119193
C	-0.606811	-3.522852	-5.981113
H	-0.761391	-4.420920	-6.597678
H	0.458507	-3.258691	-6.019050
H	-1.184630	-2.705799	-6.437310
P	1.304423	-0.662273	3.137259
N	0.537239	-0.303680	1.815004
N	2.752945	-1.570979	3.074993
N	0.560255	-1.754901	4.193807
N	1.710572	0.738251	3.981476
C	2.473416	-2.967276	3.414213
H	3.373767	-3.458688	3.811521
H	2.128007	-3.546000	2.537691
C	1.374717	-2.930138	4.475601
H	0.777493	-3.853637	4.420135
H	1.813409	-2.878376	5.491196
C	3.817645	-1.315247	2.064091
C	3.500075	-2.003632	0.721690
H	3.455818	-3.097316	0.827667
H	4.286967	-1.774430	-0.011832
H	2.537026	-1.657749	0.320324
C	5.152639	-1.846356	2.616214
H	5.369810	-1.397411	3.596230
H	5.968511	-1.587123	1.926252
H	5.151888	-2.939917	2.725372
C	3.967488	0.193279	1.826808
H	3.040726	0.629087	1.432215
H	4.764908	0.362803	1.089366
H	4.233671	0.716076	2.755172
C	-0.895367	-1.781631	4.502124
C	-1.637290	-2.649667	3.470195
H	-1.499948	-2.235276	2.463085
H	-2.715997	-2.682802	3.678106
H	-1.255973	-3.682351	3.475312
C	-1.468478	-0.356737	4.483473
H	-0.976775	0.278692	5.232538
H	-2.541789	-0.400920	4.708031
H	-1.354516	0.107098	3.495353
C	-1.098115	-2.355184	5.915470
H	-0.763017	-3.399027	5.994504
H	-2.167818	-2.332654	6.166780
H	-0.554931	-1.759728	6.664262
C	2.460005	0.638422	5.233240
H	3.327963	1.322165	5.189256
H	2.882786	-0.374693	5.279701
C	1.649810	0.924183	6.498597
H	0.834413	0.197205	6.612564
H	1.210457	1.932450	6.487936
H	2.298312	0.854527	7.384559
C	1.139874	2.035221	3.627268
H	0.337821	2.315699	4.337784
H	0.660244	1.906993	2.648026
C	2.166296	3.165286	3.554172
H	2.949944	2.942417	2.815927
H	2.652575	3.358054	4.521855
H	1.663580	4.096184	3.252687
P	-0.159174	3.587577	-1.092028
N	-0.266058	2.072002	-0.701757
N	-0.754402	4.729251	0.015942
N	1.378589	4.338832	-1.162567
N	-0.858486	3.862574	-2.598495
C	0.270027	5.644383	0.503313
H	0.142703	6.654196	0.067859
H	0.229881	5.750341	1.599707
C	1.615327	5.046408	0.097789
H	1.977464	4.366387	0.891086
H	2.364238	5.840308	-0.035654
C	-2.035101	4.608339	0.757005
C	-3.095324	3.933047	-0.124731
H	-3.333697	4.546612	-1.002939
H	-4.016097	3.788394	0.457414
H	-2.758601	2.947701	-0.470230
C	-1.830055	3.777115	2.038671
H	-1.501727	2.761239	1.779503
H	-2.762812	3.708308	2.618054
H	-1.065349	4.229378	2.688012
C	-2.543498	6.014582	1.120214
H	-1.873223	6.534004	1.819310
H	-3.527429	5.934751	1.603534
H	-2.653225	6.635732	0.219201
C	2.558452	3.675117	-1.791925
C	2.133370	2.976730	-3.089597
H	1.428131	2.159866	-2.889536
H	3.023083	2.548130	-3.571548
H	1.667764	3.684141	-3.788547
C	3.191556	2.635044	-0.847695
H	3.580744	3.097940	0.070432
H	4.031924	2.128660	-1.343930
H	2.445300	1.880511	-0.565100
C	3.592565	4.757622	-2.147548
H	3.139270	5.529201	-2.786599
H	4.430916	4.301894	-2.693515
H	4.011024	5.244035	-1.255340
C	-0.776781	5.183562	-3.221831
H	-0.431142	5.063885	-4.264930
H	0.017910	5.738638	-2.704101
C	-2.073109	5.995561	-3.206773
H	-2.899382	5.464932	-3.701870
H	-1.925330	6.947043	-3.738954
H	-2.379554	6.224244	-2.177160
C	-1.720138	2.863331	-3.229918
H	-1.684874	1.973854	-2.586345
H	-2.770335	3.211575	-3.231313
C	-1.307668	2.482076	-4.652031
H	-1.983500	1.701815	-5.032416
H	-0.284098	2.084937	-4.675409
H	-1.363675	3.331971	-5.348008
C	-1.854599	-1.537263	-3.840314
H	-1.738628	-1.136218	-4.865333
H	-1.540816	-0.739240	-3.153977
C	-3.321868	-1.881190	-3.586128
H	-3.697384	-2.651361	-4.275591
H	-3.943703	-0.984467	-3.724637
H	-3.468583	-2.239359	-2.558170

Title:	/angle-scan 130-nbo
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495339
Program:	AMS 2024.105
Author:	O'Leary, Cara: Vlaisavljevich, Bess
Formula:	C49H103N12NpP3
Calculation type:	Single point (Phase gas)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Type	Value	Units
Electrostatic Energy	-686.441440	eV
Kinetic Energy	896.471158	eV
Coulomb (Steric+OrbInt) Energy	-280.140266	eV

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

JOB | SCF Converged

Bonding Energy (Summary)

Charge:	0
Multiplicity:	4
Spin polarization:	3