picarbutrazox_E_CONF459_water

Title:	picarbutrazox_E_CONF459_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401138
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_CONF459_water
O	-3.539079	2.441660	-0.677968
O	2.877271	0.307458	-0.271608
O	-3.585474	1.185986	-2.560254
N	-1.652267	1.621538	-1.425385
N	0.527579	1.080605	-1.683407
N	0.955014	-3.324617	0.429531
N	2.410199	-0.946584	-0.106827
N	1.868715	-3.383104	2.369375
N	0.655137	-4.486652	0.987214
N	1.203452	-4.506883	2.139054
C	-4.966939	2.752325	-0.631846
C	-5.084073	3.621595	0.611380
C	-5.386519	3.548957	-1.859157
C	-5.790614	1.484995	-0.454634
C	-2.996622	1.706440	-1.637476
C	-0.698132	0.938983	-2.168569
C	1.538062	0.461954	-2.283768
C	2.286428	-1.311163	1.108945
C	2.660403	-0.538943	2.311714
C	2.893814	0.629550	-1.658046
C	-0.971698	0.178357	-3.308566
C	1.716834	-2.640754	1.295181
C	1.374207	-0.314696	-3.417005
C	0.091882	-0.444603	-3.930723
C	3.956981	-0.053004	2.468269
C	1.709279	-0.301354	3.302053
C	4.295911	0.660711	3.607691
C	2.049203	0.425056	4.433406
C	3.343151	0.904780	4.588663
C	0.449886	-2.982515	-0.886986
H	-6.123353	3.914824	0.755098
H	-4.491049	4.532834	0.520144
H	-4.762055	3.086943	1.506253
H	-6.399516	3.921920	-1.707393
H	-4.737676	4.413145	-2.006753
H	-5.391200	2.956943	-2.771333
H	-6.824982	1.763568	-0.252876
H	-5.436568	0.901572	0.396336
H	-5.790767	0.848661	-1.336594
H	-1.277826	2.110493	-0.623433
H	3.636138	0.023993	-2.183521
H	3.216900	1.670641	-1.697029
H	-1.969262	0.071191	-3.698029
H	2.218432	-0.811891	-3.873984
H	-0.085375	-1.043552	-4.814011
H	4.707826	-0.248341	1.713508
H	0.700300	-0.677829	3.186401
H	5.307439	1.025645	3.729222
H	1.304198	0.611468	5.195711
H	3.610482	1.464633	5.475281
H	-0.319660	-3.703905	-1.142451
H	0.016057	-1.986540	-0.870701
H	1.245308	-3.023666	-1.625294

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	1.324939
O1	C11	1.461993
O2	C20	1.423456
O2	N7	1.348306
O3	C15	1.212080
N4	C15	1.363628
N4	C16	1.388732
N4	H40	1.011143
N5	C17	1.328246
N5	C16	1.325823
N6	N9	1.323353
N6	C22	1.340667
N6	C30	1.451001
N7	C18	1.275280
N8	C22	1.314551
N8	N10	1.326085
N9	N10	1.275850
C11	C13	1.522157
C11	C12	1.521500
C11	C14	1.521831
C12	H32	1.091035
C12	H33	1.091030
C12	H31	1.089376
C13	H34	1.090090
C13	H36	1.087459
C13	H35	1.090689
C14	H38	1.090817
C14	H39	1.087554
C14	H37	1.090058
C16	C21	1.397492
C17	C20	1.502558
C17	C23	1.383568
C18	C22	1.458401
C18	C19	1.477442
C19	C26	1.393505
C19	C25	1.393471
C20	H42	1.090768
C20	H41	1.092643
C21	H43	1.076243
C21	C24	1.380710
C23	H44	1.081087
C23	C24	1.387494
C24	H45	1.081831
C25	H46	1.082400
C25	C27	1.386559
C26	H47	1.083119
C26	C28	1.386787
C27	C29	1.389110
C27	H48	1.082190
C28	C29	1.388719
C28	H49	1.082077
C29	H50	1.082124
C30	H51	1.085296
C30	H52	1.086480
C30	H53	1.086042

Solvation input


CPCM Dielectric	-0.04988068Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1384.99817576	Eh
Nuclear Repulsion	2852.03855303	Eh
Electronic Energy	-4237.03672880	Eh
One Electron Energy	-7553.71576954	Eh
Two Electron Energy	3316.67904074	Eh
Potential Energy	-2764.21738382	Eh
Kinetic Energy	1379.21920806	Eh
Virial Ratio	2.00419003
Dispersion correction	-0.026248520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.89046	26.59610	-0.29435
y	20.74946	-18.09185	2.65761
z	-5.44131	3.64962	-1.79169
μ [Debye]			8.18116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99817576	Eh
Final Single Point Energy	-1385.02442428
CPCM Dielectric	-0.04988068	Eh
Nuclear Repulsion	2852.03855303	Eh
Dispersion correction	-0.026248520	Eh

Report data

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