picarbutrazox_Z_CONF83_water

Title:	picarbutrazox_Z_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400755
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_CONF83_water
O	-4.318161	0.370349	0.311877
O	1.860511	-1.874530	-1.091357
O	-4.061654	-0.698112	2.290791
N	-2.503562	-0.806445	0.623644
N	-0.597960	-1.963653	0.269635
N	1.335139	0.790265	-2.584195
N	2.527728	-1.062041	-0.238088
N	3.310024	0.246789	-3.210140
N	1.394245	0.939799	-3.896469
N	2.574177	0.617302	-4.255912
C	-5.620464	0.973095	0.584232
C	-6.676870	-0.096007	0.823405
C	-5.526468	1.955896	1.741240
C	-5.920720	1.716902	-0.708342
C	-3.678650	-0.397201	1.180810
C	-1.545411	-1.664554	1.146538
C	0.404358	-2.753692	0.634350
C	2.862486	0.050060	-0.764641
C	3.586417	1.041242	0.044413
C	1.435365	-3.049396	-0.417963
C	-1.545568	-2.167303	2.449835
C	2.524201	0.354126	-2.166852
C	0.501660	-3.298772	1.902028
C	-0.502143	-2.997005	2.811998
C	3.732296	0.862191	1.423841
C	4.136953	2.175234	-0.550930
C	4.419986	1.792657	2.180527
C	4.830623	3.103415	0.212837
C	4.975519	2.916176	1.578085
C	0.114652	0.999974	-1.833534
H	-6.669183	-0.840757	0.026621
H	-7.659697	0.375184	0.822515
H	-6.561151	-0.605360	1.777206
H	-5.380369	1.467345	2.702093
H	-4.717073	2.670487	1.586424
H	-6.456561	2.521254	1.800661
H	-6.877338	2.230579	-0.622577
H	-5.983440	1.033274	-1.556375
H	-5.158023	2.466292	-0.924459
H	-2.310313	-0.503354	-0.322051
H	2.288750	-3.578786	0.011114
H	1.009103	-3.677571	-1.201600
H	-2.316800	-1.920606	3.159190
H	1.336788	-3.930506	2.171107
H	-0.467223	-3.399262	3.815733
H	3.300614	-0.003392	1.907197
H	4.040169	2.344962	-1.615007
H	4.521158	1.643416	3.247339
H	5.256941	3.974736	-0.265701
H	5.513913	3.641798	2.173099
H	-0.394033	0.053393	-1.677926
H	0.350610	1.449867	-0.874793
H	-0.524368	1.672124	-2.393612

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	1.460641
O1	C15	1.324066
O2	C20	1.419337
O2	N7	1.354025
O3	C15	1.212146
N4	C15	1.363359
N4	H40	1.011706
N4	C16	1.388460
N5	C16	1.325173
N5	C17	1.327336
N6	C30	1.448122
N6	N9	1.322088
N6	C22	1.333514
N7	C18	1.275182
N8	N10	1.331311
N8	C22	1.310530
N9	N10	1.274929
C11	C13	1.520987
C11	C14	1.521233
C11	C12	1.521899
C12	H31	1.090677
C12	H33	1.087459
C12	H32	1.089941
C13	H35	1.090747
C13	H34	1.087780
C13	H36	1.090061
C14	H39	1.090871
C14	H37	1.089191
C14	H38	1.091073
C16	C21	1.396904
C17	C20	1.502591
C17	C23	1.383325
C18	C22	1.474140
C18	C19	1.470063
C19	C26	1.394081
C19	C25	1.398628
C20	H41	1.092075
C20	H42	1.091050
C21	C24	1.381413
C21	H43	1.076496
C23	H44	1.081171
C23	C24	1.388067
C24	H45	1.081903
C25	C27	1.382483
C25	H46	1.081303
C26	C28	1.387818
C26	H47	1.081866
C27	H48	1.081941
C27	C29	1.390629
C28	C29	1.385625
C28	H49	1.081640
C29	H50	1.081867
C30	H52	1.085018
C30	H51	1.085813
C30	H53	1.083430

Solvation input


CPCM Dielectric	-0.04918240Eh
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	-1384.99764251	Eh
Nuclear Repulsion	2851.55046394	Eh
Electronic Energy	-4236.54810645	Eh
One Electron Energy	-7552.23855810	Eh
Two Electron Energy	3315.69045165	Eh
Potential Energy	-2764.24054843	Eh
Kinetic Energy	1379.24290592	Eh
Virial Ratio	2.00417239
Dispersion correction	-0.026195357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.04443	30.19685	-1.84758
y	9.81699	-9.21487	0.60212
z	12.88473	-10.39229	2.49244
μ [Debye]			8.03320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99764251	Eh
Final Single Point Energy	-1385.02383787
CPCM Dielectric	-0.0491824	Eh
Nuclear Repulsion	2851.55046394	Eh
Dispersion correction	-0.026195357	Eh

Report data

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