picarbutrazox_Z_CONF205_water

Title:	picarbutrazox_Z_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400827
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_CONF205_water
O	-5.671100	0.809166	0.269074
O	1.666628	-1.313524	-1.649659
O	-4.740271	-0.129277	2.106205
N	-3.715099	-0.145515	0.063640
N	-1.725569	-0.845509	-0.749305
N	4.632201	-1.549032	-1.804209
N	1.904533	-0.081194	-1.135585
N	4.526296	-1.698476	0.329673
N	5.444162	-2.521975	-1.430227
N	5.371841	-2.601312	-0.158894
C	-6.909390	1.269138	0.893337
C	-7.719430	0.095728	1.425305
C	-6.619911	2.305294	1.969484
C	-7.646751	1.922649	-0.266277
C	-4.724914	0.157903	0.928317
C	-2.509394	-0.784339	0.322346
C	-0.536735	-1.423875	-0.654165
C	3.084509	0.053787	-0.671756
C	3.462137	1.331545	-0.051460
C	0.281161	-1.460873	-1.915964
C	-2.128460	-1.304390	1.558252
C	4.061526	-1.045927	-0.708243
C	-0.063697	-1.976769	0.527065
C	-0.884964	-1.905747	1.639945
C	2.480647	2.239537	0.355326
C	4.805431	1.657506	0.130229
C	2.840984	3.448112	0.923477
C	5.161313	2.871073	0.701120
C	4.182738	3.768934	1.098926
C	4.436801	-1.204413	-3.195988
H	-7.849140	-0.671871	0.660914
H	-8.711617	0.452005	1.704099
H	-7.279477	-0.363063	2.308332
H	-6.134900	1.885289	2.848206
H	-5.997532	3.112339	1.580273
H	-7.562463	2.746086	2.295758
H	-7.853222	1.206771	-1.063112
H	-7.075496	2.752269	-0.685328
H	-8.600151	2.317765	0.082628
H	-3.821377	0.160482	-0.894143
H	0.191787	-2.432770	-2.404625
H	-0.064351	-0.696675	-2.615404
H	-2.762694	-1.247567	2.426002
H	0.910066	-2.443889	0.582037
H	-0.558093	-2.320938	2.584092
H	1.433479	1.996144	0.236300
H	5.586819	0.975716	-0.179632
H	2.071557	4.140479	1.238157
H	6.207618	3.111738	0.834232
H	4.461081	4.713118	1.548092
H	3.676472	-1.840944	-3.641152
H	4.133604	-0.164091	-3.269247
H	5.376080	-1.333959	-3.724333

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	C15	1.324391
O1	C11	1.461041
O2	N7	1.356285
O2	C20	1.418502
O3	C15	1.212488
N4	C15	1.363618
N4	C16	1.388794
N4	H40	1.011077
N5	C17	1.325475
N5	C16	1.329120
N6	N9	1.321273
N6	C22	1.334139
N6	C30	1.447063
N7	C18	1.275030
N8	N10	1.329946
N8	C22	1.311145
N9	N10	1.275857
C11	C13	1.521680
C11	C14	1.521671
C11	C12	1.521856
C12	H33	1.088019
C12	H31	1.091021
C12	H32	1.090456
C13	H35	1.090946
C13	H34	1.088022
C13	H36	1.090485
C14	H38	1.090965
C14	H39	1.089414
C14	H37	1.090898
C16	C21	1.393925
C17	C23	1.387358
C17	C20	1.504147
C18	C19	1.469706
C18	C22	1.471484
C19	C26	1.394167
C19	C25	1.397586
C20	H41	1.091495
C20	H42	1.092059
C21	C24	1.383686
C21	H43	1.076323
C23	H44	1.081405
C23	C24	1.384928
C24	H45	1.081962
C25	H46	1.081651
C25	C27	1.383218
C26	C28	1.387557
C26	H47	1.082321
C27	C29	1.390688
C27	H48	1.081856
C28	C29	1.386367
C28	H49	1.081847
C29	H50	1.081993
C30	H52	1.086078
C30	H53	1.085438
C30	H51	1.086942

Solvation input


CPCM Dielectric	-0.04796866Eh
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	-1384.99881991	Eh
Nuclear Repulsion	2761.90565937	Eh
Electronic Energy	-4146.90447928	Eh
One Electron Energy	-7373.62133060	Eh
Two Electron Energy	3226.71685132	Eh
Potential Energy	-2764.21724023	Eh
Kinetic Energy	1379.21842032	Eh
Virial Ratio	2.00419107
Dispersion correction	-0.025117994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.26571	35.75622	-1.50949
y	15.31446	-13.23350	2.08096
z	1.97625	-4.36993	-2.39369
μ [Debye]			8.92844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99881991	Eh
Final Single Point Energy	-1385.0239379
CPCM Dielectric	-0.04796866	Eh
Nuclear Repulsion	2761.90565937	Eh
Dispersion correction	-0.025117994	Eh

Report data

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