picarbutrazox_E_CONF239_gas

Title:	picarbutrazox_E_CONF239_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401533
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_E_CONF239_gas
O	-4.906144	1.874726	-1.274849
O	2.189656	0.759321	1.646289
O	-3.472818	2.122756	-3.010261
N	-2.761611	1.909906	-0.848361
N	-0.768280	1.845096	0.209089
N	0.496353	-3.027330	1.298014
N	1.612218	-0.453967	1.525140
N	2.463346	-3.879879	1.253786
N	0.370875	-4.346130	1.220157
N	1.545800	-4.837207	1.197774
C	-6.132534	1.911191	-2.050826
C	-6.292219	3.254052	-2.753562
C	-6.192313	0.748045	-3.033497
C	-7.211945	1.746398	-0.988041
C	-3.706285	1.983686	-1.837412
C	-1.380965	1.966590	-0.962958
C	0.553826	1.883411	0.257969
C	2.429608	-1.424310	1.399537
C	3.902785	-1.326073	1.313901
C	1.181656	1.753474	1.620560
C	-0.687186	2.125548	-2.162745
C	1.810391	-2.744020	1.318902
C	1.339337	2.038032	-0.875326
C	0.693374	2.158324	-2.094389
C	4.710988	-2.016123	2.210669
C	4.490993	-0.546914	0.321774
C	6.089957	-1.909901	2.128694
C	5.869496	-0.455514	0.232424
C	6.671766	-1.131366	1.140065
C	-0.679787	-2.188181	1.336851
H	-7.291331	3.315718	-3.187285
H	-5.572050	3.392042	-3.556330
H	-6.190934	4.079319	-2.047194
H	-6.034081	-0.203305	-2.523358
H	-7.182765	0.714099	-3.488653
H	-5.461419	0.840362	-3.833045
H	-7.183113	2.559933	-0.262376
H	-7.098515	0.804233	-0.450741
H	-8.196710	1.748442	-1.454414
H	-3.082482	1.797065	0.101099
H	1.694097	2.675937	1.900000
H	0.405871	1.547128	2.361618
H	-1.203035	2.219459	-3.103414
H	2.417925	2.071111	-0.803021
H	1.265583	2.283020	-3.004342
H	4.264849	-2.642583	2.970417
H	3.870801	-0.026702	-0.396102
H	6.710649	-2.447143	2.833047
H	6.318547	0.143407	-0.548711
H	7.748994	-1.056692	1.071965
H	-0.664951	-1.464675	0.526452
H	-1.539815	-2.842806	1.236215
H	-0.734342	-1.646979	2.277665

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	1.451724
O1	C15	1.329666
O2	N7	1.349140
O2	C20	1.416004
O3	C15	1.203919
N4	C15	1.369699
N4	C16	1.386553
N4	H40	1.008546
N5	C16	1.328096
N5	C17	1.323564
N6	N9	1.327042
N6	C22	1.344395
N6	C30	1.445332
N7	C18	1.274938
N8	N10	1.327217
N8	C22	1.311780
N9	N10	1.273619
C11	C12	1.524012
C11	C13	1.523852
C11	C14	1.523744
C12	H31	1.090937
C12	H32	1.087254
C12	H33	1.091000
C13	H36	1.087201
C13	H34	1.091030
C13	H35	1.090557
C14	H38	1.090519
C14	H39	1.089619
C14	H37	1.090532
C16	C21	1.395022
C17	C20	1.505891
C17	C23	1.387549
C18	C19	1.478930
C18	C22	1.459988
C19	C25	1.390523
C19	C26	1.391903
C20	H42	1.092515
C20	H41	1.091614
C21	H43	1.076930
C21	C24	1.382640
C23	H44	1.081515
C23	C24	1.384866
C24	H45	1.082121
C25	C27	1.385481
C25	H46	1.081069
C26	C28	1.384416
C26	H47	1.081945
C27	H48	1.081666
C27	C29	1.386364
C28	H49	1.081908
C28	C29	1.387164
C29	H50	1.081958
C30	H53	1.086741
C30	H51	1.086475
C30	H52	1.085500

Total SCF energy

	Value	Units
Total Energy	-1384.97088250	Eh
Nuclear Repulsion	2788.32934323	Eh
Electronic Energy	-4173.30022573	Eh
One Electron Energy	-7425.52634965	Eh
Two Electron Energy	3252.22612392	Eh
Potential Energy	-2764.27145039	Eh
Kinetic Energy	1379.30056789	Eh
Virial Ratio	2.00411101
Dispersion correction	-0.025430313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.73832	29.74280	-0.99552
y	16.28174	-14.00400	2.27774
z	-11.74251	11.77572	0.03321
μ [Debye]			6.31896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9708825	Eh
Final Single Point Energy	-1384.99631281
Nuclear Repulsion	2788.32934323	Eh
Dispersion correction	-0.025430313	Eh

Report data

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