picarbutrazox_Z_CONF223_water

Title:	picarbutrazox_Z_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400821
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N7O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
picarbutrazox_Z_CONF223_water
O	-5.868669	-0.963144	1.687408
O	1.651801	-1.273133	-1.027847
O	-5.292042	1.139452	1.074704
N	-3.880309	-0.642659	0.843158
N	-1.762957	-0.953985	0.127226
N	3.722875	-0.114162	-2.941608
N	2.316929	-0.555701	-0.089176
N	4.835656	-1.673253	-1.981953
N	4.358922	-0.789523	-3.883694
N	5.019819	-1.711440	-3.300380
C	-7.208889	-0.665734	2.187635
C	-7.726749	-2.038236	2.592617
C	-7.134690	0.242742	3.405319
C	-8.088159	-0.086234	1.088851
C	-5.052792	-0.042856	1.196534
C	-2.757598	-0.085247	0.246717
C	-0.629966	-0.582133	-0.456066
C	3.492683	-0.229804	-0.461241
C	4.319927	0.608843	0.417972
C	0.386746	-1.686126	-0.552001
C	-2.658283	1.231386	-0.204506
C	4.017860	-0.671775	-1.766099
C	-0.432935	0.695188	-0.954477
C	-1.472795	1.603035	-0.809382
C	5.675977	0.796661	0.152816
C	3.750635	1.247137	1.524619
C	6.449839	1.595919	0.982827
C	4.525862	2.044752	2.346197
C	5.879285	2.222022	2.079905
C	2.815393	0.969969	-3.252752
H	-7.771126	-2.716055	1.738744
H	-8.734417	-1.945165	2.996153
H	-7.099608	-2.491530	3.361666
H	-6.450133	-0.158247	4.154284
H	-6.825996	1.256859	3.159311
H	-8.122838	0.303606	3.861911
H	-8.047008	-0.699201	0.187253
H	-7.827893	0.936922	0.827239
H	-9.122379	-0.080855	1.434250
H	-3.790667	-1.630605	1.038409
H	0.483822	-2.189865	0.413076
H	0.046734	-2.429552	-1.275191
H	-3.463027	1.939157	-0.101508
H	0.484765	0.989481	-1.442150
H	-1.361389	2.614386	-1.177896
H	6.146110	0.318922	-0.696470
H	2.696425	1.129751	1.735481
H	7.501392	1.728658	0.765757
H	4.070775	2.537466	3.195166
H	6.481954	2.849854	2.722800
H	2.715177	1.611840	-2.382296
H	3.225489	1.551077	-4.074158
H	1.841367	0.575675	-3.534226

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.461119
O1	C15	1.324214
O2	C20	1.413279
O2	N7	1.355805
O3	C15	1.212409
N4	C16	1.388139
N4	H40	1.011037
N4	C15	1.363582
N5	C16	1.326007
N5	C17	1.327468
N6	N9	1.322193
N6	C22	1.334080
N6	C30	1.447644
N7	C18	1.275554
N8	N10	1.331775
N8	C22	1.310855
N9	N10	1.275528
C11	C12	1.521825
C11	C14	1.521927
C11	C13	1.521048
C12	H32	1.089449
C12	H31	1.091104
C12	H33	1.090971
C13	H35	1.088230
C13	H36	1.090237
C13	H34	1.091036
C14	H37	1.091009
C14	H39	1.090385
C14	H38	1.087671
C16	C21	1.395345
C17	C23	1.385202
C17	C20	1.503897
C18	C19	1.469924
C18	C22	1.474382
C19	C25	1.394437
C19	C26	1.398635
C20	H42	1.091464
C20	H41	1.092955
C21	C24	1.381803
C21	H43	1.076644
C23	C24	1.388001
C23	H44	1.080096
C24	H45	1.082148
C25	C27	1.388018
C25	H46	1.081918
C26	C28	1.382808
C26	H47	1.081481
C27	H48	1.081898
C27	C29	1.386044
C28	C29	1.390716
C28	H49	1.081952
C29	H50	1.081987
C30	H52	1.086542
C30	H51	1.086156
C30	H53	1.087852

Solvation input


CPCM Dielectric	-0.04940626Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1384.99841948	Eh
Nuclear Repulsion	2729.76801790	Eh
Electronic Energy	-4114.76643738	Eh
One Electron Energy	-7308.45939354	Eh
Two Electron Energy	3193.69295616	Eh
Potential Energy	-2764.19924131	Eh
Kinetic Energy	1379.20082183	Eh
Virial Ratio	2.00420359
Dispersion correction	-0.025240783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.64406	37.54060	-2.10346
y	6.40506	-4.44194	1.96311
z	15.57041	-14.60784	0.96257
μ [Debye]			7.71171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99841948	Eh
Final Single Point Energy	-1385.02366027
CPCM Dielectric	-0.04940626	Eh
Nuclear Repulsion	2729.7680179	Eh
Dispersion correction	-0.025240783	Eh

Report data

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