picarbutrazox_E_CONF396_gas

Title:	picarbutrazox_E_CONF396_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401461
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_CONF396_gas
O	-4.263150	1.015398	-0.806846
O	1.754284	-2.124182	-0.726485
O	-3.193821	2.531287	-2.106450
N	-2.251670	0.534200	-1.510588
N	-0.296225	-0.523317	-1.894274
N	4.029396	0.855252	1.072802
N	2.510672	-1.153667	-0.173700
N	3.497960	0.075390	2.996730
N	4.649750	1.580252	1.995170
N	4.327319	1.102919	3.130753
C	-5.475062	1.782943	-0.586007
C	-5.170688	3.076170	0.160578
C	-6.203268	2.043774	-1.899053
C	-6.305969	0.857931	0.294196
C	-3.247090	1.476327	-1.529037
C	-1.017608	0.559612	-2.139425
C	0.905996	-0.643717	-2.440944
C	2.461046	-1.108675	1.100306
C	1.618205	-1.952397	1.975741
C	1.658049	-1.907116	-2.117172
C	-0.565165	1.598594	-2.960173
C	3.309922	-0.085950	1.708729
C	1.449073	0.325997	-3.265293
C	0.687087	1.458885	-3.521575
C	2.176293	-2.645414	3.045319
C	0.247949	-2.045147	1.738507
C	1.376517	-3.431273	3.859566
C	-0.549406	-2.815747	2.567348
C	0.012899	-3.514093	3.626121
C	4.195004	1.172491	-0.326504
H	-4.600067	2.877843	1.069019
H	-6.107912	3.547202	0.459216
H	-4.619161	3.788674	-0.448132
H	-7.181668	2.476192	-1.686297
H	-5.665593	2.736308	-2.542141
H	-6.368049	1.114467	-2.446435
H	-7.260102	1.327738	0.531355
H	-5.797063	0.640735	1.233988
H	-6.514468	-0.087331	-0.208280
H	-2.414851	-0.307887	-0.979890
H	1.118877	-2.775351	-2.498923
H	2.651354	-1.889866	-2.577204
H	-1.168800	2.471199	-3.145428
H	2.436242	0.202762	-3.689542
H	1.072644	2.242433	-4.160660
H	3.234690	-2.568170	3.249270
H	-0.196389	-1.513324	0.907402
H	1.820917	-3.970517	4.685260
H	-1.614175	-2.873636	2.384051
H	-0.611965	-4.119686	4.269411
H	3.231672	1.356353	-0.795119
H	4.809974	2.065660	-0.378791
H	4.684045	0.355345	-0.850101

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	1.329057
O1	C11	1.451422
O2	N7	1.348923
O2	C20	1.410812
O3	C15	1.203821
N4	C16	1.385276
N4	H40	1.008652
N4	C15	1.370695
N5	C16	1.324095
N5	C17	1.326152
N6	C22	1.344584
N6	C30	1.444342
N6	N9	1.327112
N7	C18	1.275766
N8	C22	1.311616
N8	N10	1.327258
N9	N10	1.273325
C11	C12	1.523965
C11	C13	1.523944
C11	C14	1.523421
C12	H33	1.087369
C12	H31	1.090966
C12	H32	1.090617
C13	H34	1.090650
C13	H35	1.087318
C13	H36	1.091051
C14	H37	1.089648
C14	H39	1.090630
C14	H38	1.090582
C16	C21	1.399220
C17	C20	1.505520
C17	C23	1.383774
C18	C22	1.461758
C18	C19	1.479403
C19	C26	1.393730
C19	C25	1.391306
C20	H41	1.090996
C20	H42	1.094798
C21	H43	1.077095
C21	C24	1.379430
C23	H44	1.081516
C23	C24	1.389150
C24	H45	1.082142
C25	H46	1.080633
C25	C27	1.385718
C26	H47	1.082131
C26	C28	1.384405
C27	C29	1.385933
C27	H48	1.081687
C28	C29	1.387398
C28	H49	1.081981
C29	H50	1.082137
C30	H52	1.085667
C30	H51	1.086929
C30	H53	1.086758

Total SCF energy

	Value	Units
Total Energy	-1384.97028626	Eh
Nuclear Repulsion	2847.70590346	Eh
Electronic Energy	-4232.67618972	Eh
One Electron Energy	-7544.42421841	Eh
Two Electron Energy	3311.74802869	Eh
Potential Energy	-2764.26737561	Eh
Kinetic Energy	1379.29708935	Eh
Virial Ratio	2.00411311
Dispersion correction	-0.025889832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.03152	31.62360	-1.40793
y	6.96288	-7.59195	-0.62907
z	-7.39479	5.46795	-1.92683
μ [Debye]			6.27297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97028626	Eh
Final Single Point Energy	-1384.99617609
Nuclear Repulsion	2847.70590346	Eh
Dispersion correction	-0.025889832	Eh

Report data

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