picarbutrazox_E_CONF47_water

Title:	picarbutrazox_E_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401129
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_CONF47_water
O	-4.591903	1.148672	-2.964595
O	2.760443	-0.396047	-0.631000
O	-4.111162	2.559477	-1.263288
N	-2.544153	1.181953	-2.195341
N	-0.357163	0.734277	-1.831309
N	0.470662	-2.407486	2.215644
N	2.024367	-1.165497	0.197745
N	2.286639	-3.036007	3.167766
N	0.151206	-3.233295	3.198218
N	1.239536	-3.599336	3.754891
C	-6.004191	1.497833	-3.107026
C	-6.160798	2.953911	-3.520177
C	-6.461006	0.586089	-4.236770
C	-6.778518	1.174701	-1.837166
C	-3.794456	1.711627	-2.069857
C	-1.397607	1.478944	-1.469961
C	0.811259	0.913444	-1.231706
C	2.610351	-1.490145	1.282683
C	3.988706	-1.143912	1.684366
C	1.942444	0.043240	-1.706666
C	-1.314732	2.443648	-0.467492
C	1.805863	-2.289407	2.199149
C	1.002416	1.852721	-0.228590
C	-0.088121	2.618115	0.148458
C	5.073225	-1.486569	0.880311
C	4.204446	-0.468692	2.883261
C	6.360652	-1.159656	1.278112
C	5.492274	-0.130577	3.269373
C	6.572281	-0.478740	2.469379
C	-0.559907	-1.790403	1.403685
H	-7.198848	3.129157	-3.804473
H	-5.539934	3.186695	-4.386431
H	-5.919685	3.651904	-2.721076
H	-5.904441	0.778058	-5.155263
H	-6.342021	-0.465974	-3.973774
H	-7.516164	0.760469	-4.444190
H	-6.584960	0.153003	-1.507128
H	-7.845532	1.254430	-2.047480
H	-6.557513	1.853660	-1.016464
H	-2.413326	0.467948	-2.899180
H	1.553988	-0.806597	-2.271835
H	2.614529	0.605324	-2.357214
H	-2.160404	3.040056	-0.171538
H	1.966977	1.986558	0.241438
H	0.012525	3.362072	0.927653
H	4.918664	-2.025384	-0.045184
H	3.365962	-0.199225	3.513010
H	7.200172	-1.437577	0.654982
H	5.651839	0.398601	4.199367
H	7.578107	-0.223649	2.776146
H	-0.412150	-0.714436	1.369992
H	-0.546626	-2.190579	0.394876
H	-1.516202	-2.007461	1.868006

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	1.324159
O1	C11	1.461765
O2	C20	1.420969
O2	N7	1.349326
O3	C15	1.212314
N4	C15	1.363656
N4	C16	1.388866
N4	H40	1.011093
N5	C16	1.329521
N5	C17	1.325456
N6	C22	1.340514
N6	N9	1.322673
N6	C30	1.449876
N7	C18	1.275094
N8	C22	1.314068
N8	N10	1.326077
N9	N10	1.276062
C11	C12	1.521638
C11	C14	1.522019
C11	C13	1.521933
C12	H33	1.088068
C12	H31	1.090451
C12	H32	1.090897
C13	H34	1.090984
C13	H36	1.089399
C13	H35	1.090945
C14	H37	1.090989
C14	H38	1.090462
C14	H39	1.087833
C16	C21	1.393724
C17	C23	1.387452
C17	C20	1.504135
C18	C22	1.458057
C18	C19	1.476851
C19	C25	1.392875
C19	C26	1.392772
C20	H42	1.091260
C20	H41	1.092033
C21	C24	1.383621
C21	H43	1.076314
C23	C24	1.384653
C23	H44	1.081303
C24	H45	1.082010
C25	C27	1.386573
C25	H46	1.082013
C26	C28	1.386328
C26	H47	1.082706
C27	C29	1.388363
C27	H48	1.081816
C28	C29	1.388389
C28	H49	1.081841
C29	H50	1.082064
C30	H52	1.085363
C30	H53	1.084992
C30	H51	1.086587

Solvation input


CPCM Dielectric	-0.04693475Eh
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	-1384.99810399	Eh
Nuclear Repulsion	2785.70862158	Eh
Electronic Energy	-4170.70672557	Eh
One Electron Energy	-7420.64064699	Eh
Two Electron Energy	3249.93392142	Eh
Potential Energy	-2764.22531754	Eh
Kinetic Energy	1379.22721355	Eh
Virial Ratio	2.00418415
Dispersion correction	-0.025827733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.06233	29.42279	-0.63954
y	14.25961	-12.28585	1.97376
z	-19.16079	16.45445	-2.70634
μ [Debye]			8.66787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99810399	Eh
Final Single Point Energy	-1385.02393172
CPCM Dielectric	-0.04693475	Eh
Nuclear Repulsion	2785.70862158	Eh
Dispersion correction	-0.025827733	Eh

Report data

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