picarbutrazox_E_CONF307_gas

Title:	picarbutrazox_E_CONF307_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401500
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_CONF307_gas
O	-4.573023	2.572597	-2.989621
O	2.539657	0.172935	-0.222007
O	-4.743114	2.347116	-0.743688
N	-2.824335	1.855474	-1.884322
N	-0.715523	1.272998	-1.321991
N	1.506783	-3.762557	0.696106
N	2.241713	-1.130711	-0.025698
N	3.303032	-3.927430	1.855325
N	1.590167	-5.007096	1.147382
N	2.660614	-5.088904	1.834374
C	-5.911817	3.089948	-3.209365
C	-6.108667	4.416970	-2.485435
C	-5.948750	3.311930	-4.716380
C	-6.965566	2.064685	-2.808279
C	-4.124431	2.271916	-1.774091
C	-1.935742	1.525624	-0.871411
C	0.248470	0.972288	-0.463861
C	2.921135	-1.694350	0.896485
C	3.977799	-1.074469	1.723524
C	1.597457	0.751405	-1.097158
C	-2.266313	1.457955	0.483935
C	2.584962	-3.094701	1.140232
C	0.039221	0.905280	0.904367
C	-1.248677	1.144440	1.363050
C	5.035320	-0.383949	1.137085
C	3.917872	-1.179042	3.110643
C	6.013367	0.194861	1.928453
C	4.887838	-0.583571	3.899774
C	5.938294	0.103105	3.310468
C	0.376932	-3.354276	-0.107775
H	-7.052924	4.861068	-2.802607
H	-5.314858	5.121438	-2.738365
H	-6.140673	4.302094	-1.404903
H	-5.187339	4.026323	-5.031432
H	-5.789793	2.380309	-5.260434
H	-6.920416	3.708622	-5.009529
H	-6.784735	1.106507	-3.297469
H	-7.947364	2.415653	-3.128428
H	-7.002802	1.905317	-1.733534
H	-2.406966	1.854030	-2.802517
H	1.481602	0.150732	-2.003582
H	2.028118	1.711914	-1.387390
H	-3.267886	1.648576	0.830568
H	0.843094	0.686338	1.591936
H	-1.462919	1.091695	2.422547
H	5.107610	-0.310521	0.060934
H	3.114586	-1.731670	3.578748
H	6.837289	0.719478	1.463391
H	4.827878	-0.667465	4.976543
H	6.701218	0.560238	3.926862
H	0.685904	-3.141296	-1.127547
H	-0.333578	-4.175103	-0.101120
H	-0.083922	-2.461673	0.308300

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	1.330097
O1	C11	1.452002
O2	C20	1.410056
O2	N7	1.351592
O3	C15	1.204223
N4	C15	1.369607
N4	C16	1.387223
N4	H40	1.008604
N5	C16	1.325057
N5	C17	1.325178
N6	N9	1.326454
N6	C30	1.445504
N6	C22	1.343782
N7	C18	1.276607
N8	N10	1.327464
N8	C22	1.311648
N9	N10	1.274562
C11	C13	1.523724
C11	C12	1.524405
C11	C14	1.523949
C12	H32	1.091046
C12	H31	1.090616
C12	H33	1.087093
C13	H36	1.089695
C13	H34	1.090579
C13	H35	1.090495
C14	H39	1.087135
C14	H37	1.090922
C14	H38	1.090688
C16	C21	1.396717
C17	C23	1.385757
C17	C20	1.506526
C18	C22	1.460619
C18	C19	1.478102
C19	C26	1.392345
C19	C25	1.392508
C20	H42	1.091916
C20	H41	1.093542
C21	C24	1.380840
C21	H43	1.076865
C23	H44	1.080231
C23	C24	1.387901
C24	H45	1.082227
C25	C27	1.384868
C25	H46	1.081073
C26	C28	1.384972
C26	H47	1.081568
C27	H48	1.081829
C27	C29	1.387091
C28	C29	1.386457
C28	H49	1.081695
C29	H50	1.082111
C30	H51	1.086627
C30	H53	1.087311
C30	H52	1.085645

Total SCF energy

	Value	Units
Total Energy	-1384.97262168	Eh
Nuclear Repulsion	2748.01747272	Eh
Electronic Energy	-4132.99009441	Eh
One Electron Energy	-7344.85018856	Eh
Two Electron Energy	3211.86009415	Eh
Potential Energy	-2764.25293176	Eh
Kinetic Energy	1379.28031008	Eh
Virial Ratio	2.00412702
Dispersion correction	-0.025044173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.14431	31.08002	-1.06428
y	23.28153	-21.11716	2.16437
z	-16.42486	15.17501	-1.24985
μ [Debye]			6.90478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97262168	Eh
Final Single Point Energy	-1384.99766586
Nuclear Repulsion	2748.01747272	Eh
Dispersion correction	-0.025044173	Eh

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