picarbutrazox_E_CONF474_gas

Title:	picarbutrazox_E_CONF474_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401432
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_CONF474_gas
O	-3.232772	2.507716	-0.403195
O	2.985469	0.118799	-0.286941
O	-3.374062	1.554160	-2.452837
N	-1.412744	1.681293	-1.286702
N	0.719516	1.037721	-1.624268
N	0.816643	-3.389434	0.163937
N	2.411187	-1.094687	-0.160626
N	1.339657	-3.435436	2.242550
N	0.338170	-4.513103	0.681878
N	0.655687	-4.525157	1.915921
C	-4.641768	2.822093	-0.253149
C	-5.103811	3.794560	-1.331878
C	-5.479562	1.549134	-0.241098
C	-4.697381	3.494848	1.112802
C	-2.753631	1.886234	-1.475762
C	-0.502160	1.069945	-2.132697
C	1.696908	0.466672	-2.310311
C	2.125122	-1.433301	1.035429
C	2.389046	-0.663861	2.268204
C	3.052671	0.460074	-1.654485
C	-0.812715	0.534279	-3.387384
C	1.446694	-2.723433	1.146614
C	1.499965	-0.098611	-3.558685
C	0.219884	-0.048838	-4.094406
C	3.639306	-0.101004	2.513190
C	1.369865	-0.486367	3.200327
C	3.860603	0.631474	3.667225
C	1.589190	0.261282	4.344773
C	2.834948	0.822018	4.581038
C	0.594716	-3.077995	-1.229956
H	-6.112376	4.137169	-1.097435
H	-5.127345	3.339425	-2.318857
H	-4.458980	4.673769	-1.367680
H	-5.108491	0.843765	0.503829
H	-6.507007	1.797471	0.027116
H	-5.498158	1.055624	-1.209677
H	-4.352083	2.824269	1.900364
H	-5.722715	3.782080	1.344068
H	-4.084178	4.396284	1.137720
H	-1.003000	2.001164	-0.421676
H	3.730747	-0.211353	-2.191980
H	3.486369	1.461634	-1.669673
H	-1.813273	0.572540	-3.784143
H	2.314383	-0.571447	-4.090576
H	0.020037	-0.478305	-5.067436
H	4.448880	-0.245441	1.811914
H	0.400012	-0.934720	3.034330
H	4.838314	1.055762	3.852408
H	0.787256	0.396992	5.057852
H	3.008334	1.400388	5.478889
H	1.521915	-3.139045	-1.792458
H	-0.117718	-3.803216	-1.610313
H	0.192454	-2.074197	-1.337953

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	1.451419
O1	C15	1.328991
O2	C20	1.411085
O2	N7	1.348445
O3	C15	1.204111
N4	C16	1.385142
N4	H40	1.009197
N4	C15	1.369570
N5	C17	1.323649
N5	C16	1.323643
N6	C30	1.445401
N6	C22	1.343940
N6	N9	1.326586
N7	C18	1.275555
N8	C22	1.311290
N8	N10	1.327401
N9	N10	1.274294
C11	C14	1.523652
C11	C12	1.524084
C11	C13	1.523965
C12	H33	1.090916
C12	H31	1.090664
C12	H32	1.087120
C13	H35	1.090529
C13	H36	1.087218
C13	H34	1.090942
C14	H38	1.089631
C14	H39	1.090516
C14	H37	1.090487
C16	C21	1.399150
C17	C23	1.384474
C17	C20	1.506069
C18	C22	1.461871
C18	C19	1.476966
C19	C25	1.392830
C19	C26	1.392511
C20	H42	1.091534
C20	H41	1.095218
C21	H43	1.077032
C21	C24	1.380640
C23	H44	1.081554
C23	C24	1.388554
C24	H45	1.082205
C25	C27	1.384664
C25	H46	1.080768
C26	H47	1.081291
C26	C28	1.384500
C27	C29	1.386842
C27	H48	1.081773
C28	C29	1.386419
C28	H49	1.081664
C29	H50	1.081994
C30	H51	1.086201
C30	H52	1.085440
C30	H53	1.086779

Total SCF energy

	Value	Units
Total Energy	-1384.96977724	Eh
Nuclear Repulsion	2876.00960814	Eh
Electronic Energy	-4260.97938538	Eh
One Electron Energy	-7601.05507593	Eh
Two Electron Energy	3340.07569055	Eh
Potential Energy	-2764.27594039	Eh
Kinetic Energy	1379.30616316	Eh
Virial Ratio	2.00410613
Dispersion correction	-0.026235865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.30800	24.30122	-0.00678
y	20.89113	-18.81364	2.07749
z	-3.57807	2.34071	-1.23735
μ [Debye]			6.14625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96977724	Eh
Final Single Point Energy	-1384.9960131
Nuclear Repulsion	2876.00960814	Eh
Dispersion correction	-0.026235865	Eh

Report data

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