picarbutrazox_Z_CONF263_gas

Title:	picarbutrazox_Z_CONF263_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401049
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_CONF263_gas
O	-5.640775	0.546484	1.508396
O	1.983885	-1.515550	0.743085
O	-5.196489	0.445644	-0.711124
N	-3.670027	-0.157751	0.879433
N	-1.532327	-0.875554	0.895327
N	4.706975	-2.036358	-0.171002
N	2.279495	-0.197041	0.615645
N	4.119924	-1.261581	-2.078605
N	5.213353	-2.832802	-1.101357
N	4.855562	-2.361511	-2.229096
C	-7.002754	1.029662	1.393711
C	-7.040957	2.398140	0.723597
C	-7.879774	0.017336	0.666343
C	-7.444037	1.149571	2.847168
C	-4.882757	0.298552	0.442156
C	-2.555324	-0.514166	0.134100
C	-0.393650	-1.237680	0.325366
C	3.288528	0.028263	-0.129648
C	3.689958	1.425778	-0.359112
C	0.686982	-1.656860	1.286412
C	-2.487456	-0.494452	-1.259669
C	4.023735	-1.065124	-0.788072
C	-0.214509	-1.258342	-1.048807
C	-1.290294	-0.875076	-1.835313
C	2.887694	2.470616	0.107252
C	4.865778	1.730498	-1.040019
C	3.258858	3.784135	-0.104138
C	5.234803	3.051316	-1.247633
C	4.434738	4.080803	-0.782679
C	4.902248	-2.306001	1.231635
H	-6.367016	3.095773	1.223048
H	-8.049497	2.806891	0.796568
H	-6.775069	2.351684	-0.329507
H	-8.922783	0.327792	0.738754
H	-7.629561	-0.067217	-0.388212
H	-7.799009	-0.969447	1.124502
H	-6.817190	1.853611	3.395613
H	-7.400487	0.185710	3.355463
H	-8.471919	1.507812	2.896577
H	-3.527019	-0.232103	1.874890
H	0.587463	-1.092093	2.216751
H	0.592571	-2.719397	1.521606
H	-3.327901	-0.191775	-1.861166
H	0.723061	-1.555465	-1.497092
H	-1.195363	-0.871648	-2.913159
H	1.966924	2.245683	0.627052
H	5.496740	0.943054	-1.428271
H	2.624200	4.583048	0.255388
H	6.149065	3.271051	-1.782168
H	4.720369	5.110660	-0.950930
H	5.911823	-2.677985	1.378993
H	4.771771	-1.388798	1.799186
H	4.186003	-3.045579	1.580861

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	1.449690
O1	C15	1.331514
O2	N7	1.357237
O2	C20	1.413199
O3	C15	1.204209
N4	C16	1.387485
N4	H40	1.008422
N4	C15	1.367530
N5	C16	1.325364
N5	C17	1.323849
N6	N9	1.325256
N6	C22	1.338241
N6	C30	1.441607
N7	C18	1.274508
N8	C22	1.308940
N8	N10	1.331787
N9	N10	1.273548
C11	C14	1.523695
C11	C12	1.524219
C11	C13	1.524150
C12	H31	1.091027
C12	H33	1.087144
C12	H32	1.090667
C13	H36	1.090951
C13	H35	1.087126
C13	H34	1.090639
C14	H38	1.090545
C14	H39	1.089642
C14	H37	1.090597
C16	C21	1.395560
C17	C23	1.385954
C17	C20	1.505685
C18	C19	1.472022
C18	C22	1.472938
C19	C25	1.397430
C19	C26	1.392495
C20	H41	1.092884
C20	H42	1.092344
C21	C24	1.381824
C21	H43	1.076921
C23	C24	1.386650
C23	H44	1.080870
C24	H45	1.082024
C25	C27	1.381224
C25	H46	1.081020
C26	C28	1.387027
C26	H47	1.081166
C27	H48	1.081809
C27	C29	1.389649
C28	H49	1.081613
C28	C29	1.384243
C29	H50	1.081896
C30	H52	1.086462
C30	H51	1.085969
C30	H53	1.087171

Total SCF energy

	Value	Units
Total Energy	-1384.97199009	Eh
Nuclear Repulsion	2754.91189747	Eh
Electronic Energy	-4139.88388756	Eh
One Electron Energy	-7358.87394371	Eh
Two Electron Energy	3218.99005615	Eh
Potential Energy	-2764.27054215	Eh
Kinetic Energy	1379.29855206	Eh
Virial Ratio	2.00411328
Dispersion correction	-0.024995259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.00947	35.34375	-0.66571
y	11.84515	-11.04362	0.80152
z	12.77223	-10.58033	2.19190
μ [Debye]			6.16880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97199009	Eh
Final Single Point Energy	-1384.99698535
Nuclear Repulsion	2754.91189747	Eh
Dispersion correction	-0.024995259	Eh

Report data

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