picarbutrazox_E_CONF143_gas

Title:	picarbutrazox_E_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401567
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_CONF143_gas
O	-4.553742	0.811867	-2.997382
O	2.749142	-0.454089	-0.477722
O	-4.011609	2.563416	-1.667780
N	-2.495572	0.964629	-2.271958
N	-0.314440	0.559692	-1.857448
N	0.290597	-1.593294	2.648448
N	1.942877	-0.910385	0.502152
N	1.976896	-2.399971	3.698603
N	-0.151847	-2.156846	3.765244
N	0.859103	-2.633655	4.375583
C	-5.949562	1.163604	-3.189788
C	-6.700610	1.166035	-1.863656
C	-6.078015	2.498099	-3.914319
C	-6.466050	0.037344	-4.076861
C	-3.733449	1.550716	-2.256807
C	-1.333812	1.382655	-1.641946
C	0.866204	0.830445	-1.326240
C	2.534371	-1.287348	1.566663
C	3.992352	-1.285994	1.816419
C	1.959671	-0.164369	-1.617195
C	-1.221534	2.528474	-0.853786
C	1.625580	-1.752158	2.614030
C	1.093375	1.954248	-0.544524
C	0.021504	2.799932	-0.310888
C	4.740042	-0.126083	1.627814
C	4.633386	-2.449791	2.232594
C	6.106724	-0.131343	1.850053
C	6.003448	-2.454778	2.438362
C	6.742732	-1.297758	2.248356
C	-0.637433	-0.942030	1.750137
H	-7.768931	1.268903	-2.057590
H	-6.399807	1.985070	-1.215369
H	-6.554782	0.225814	-1.329876
H	-5.497791	2.499285	-4.838229
H	-7.122119	2.661611	-4.183594
H	-5.757434	3.336238	-3.300427
H	-6.365135	-0.932111	-3.587696
H	-5.928853	-0.000409	-5.025137
H	-7.521990	0.192212	-4.296695
H	-2.382693	0.114296	-2.802642
H	1.513379	-1.073554	-2.027998
H	2.664792	0.231591	-2.350789
H	-2.063455	3.176538	-0.678103
H	2.069780	2.157410	-0.127075
H	0.149892	3.683846	0.300284
H	4.255741	0.790500	1.319950
H	4.062319	-3.351080	2.402895
H	6.676169	0.777680	1.709326
H	6.491804	-3.366063	2.756309
H	7.811676	-1.302532	2.415780
H	-1.605644	-0.938954	2.241004
H	-0.323501	0.079108	1.549133
H	-0.701068	-1.473236	0.804861

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	1.452258
O1	C15	1.329372
O2	N7	1.348489
O2	C20	1.416192
O3	C15	1.204113
N4	H40	1.008679
N4	C15	1.369696
N4	C16	1.386127
N5	C16	1.327716
N5	C17	1.322652
N6	N9	1.326869
N6	C22	1.344843
N6	C30	1.446495
N7	C18	1.274814
N8	C22	1.311253
N8	N10	1.327543
N9	N10	1.273531
C11	C12	1.524042
C11	C13	1.523917
C11	C14	1.523850
C12	H32	1.087004
C12	H31	1.090643
C12	H33	1.090964
C13	H36	1.087250
C13	H35	1.090595
C13	H34	1.090995
C14	H38	1.090520
C14	H39	1.089642
C14	H37	1.090555
C16	C21	1.395243
C17	C20	1.506645
C17	C23	1.387667
C18	C19	1.479219
C18	C22	1.462507
C19	C26	1.392318
C19	C25	1.392841
C20	H42	1.091852
C20	H41	1.092956
C21	H43	1.076886
C21	C24	1.383319
C23	H44	1.081159
C23	C24	1.385162
C24	H45	1.082275
C25	C27	1.384643
C25	H46	1.081412
C26	H47	1.080482
C26	C28	1.385437
C27	H48	1.081848
C27	C29	1.386966
C28	H49	1.081676
C28	C29	1.386124
C29	H50	1.081987
C30	H52	1.087050
C30	H51	1.085538
C30	H53	1.086175

Total SCF energy

	Value	Units
Total Energy	-1384.97071281	Eh
Nuclear Repulsion	2792.09901683	Eh
Electronic Energy	-4177.06972964	Eh
One Electron Energy	-7432.99587976	Eh
Two Electron Energy	3255.92615012	Eh
Potential Energy	-2764.26710975	Eh
Kinetic Energy	1379.29639694	Eh
Virial Ratio	2.00411392
Dispersion correction	-0.026124075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.73199	28.35588	-0.37611
y	10.53056	-9.49276	1.03780
z	-21.26934	18.96701	-2.30233
μ [Debye]			6.48991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97071281	Eh
Final Single Point Energy	-1384.99683689
Nuclear Repulsion	2792.09901683	Eh
Dispersion correction	-0.026124075	Eh

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