picarbutrazox_E_CONF198_water

Title:	picarbutrazox_E_CONF198_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401228
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_CONF198_water
O	-4.614525	1.669097	-1.528842
O	2.412208	1.027893	1.322747
O	-3.265391	1.486924	-3.335729
N	-2.451989	1.791668	-1.223378
N	-0.405397	1.997240	-0.288478
N	0.076979	-2.397798	1.909294
N	1.615681	-0.049488	1.469288
N	1.878549	-3.559933	1.885468
N	-0.255606	-3.670693	2.045137
N	0.824109	-4.349583	2.031528
C	-5.888945	1.580664	-2.237069
C	-6.054116	2.748476	-3.198670
C	-6.030711	0.234327	-2.932150
C	-6.907200	1.692440	-1.111982
C	-3.443034	1.634503	-2.145507
C	-1.076360	1.785790	-1.415502
C	0.920278	1.994482	-0.308002
C	2.243671	-1.147914	1.626494
C	3.713239	-1.318410	1.608858
C	1.619869	2.171046	1.010121
C	-0.437795	1.567434	-2.635453
C	1.413697	-2.332194	1.809265
C	1.650588	1.794913	-1.470195
C	0.945859	1.580475	-2.642848
C	4.439196	-0.989989	0.466348
C	4.375679	-1.806645	2.731545
C	5.816035	-1.153360	0.449163
C	5.754190	-1.960247	2.713026
C	6.475809	-1.635916	1.572132
C	-0.951312	-1.377398	1.870083
H	-7.081981	2.762611	-3.562449
H	-5.401934	2.683080	-4.066977
H	-5.871466	3.699183	-2.695210
H	-5.838828	-0.586835	-2.239881
H	-7.055333	0.129011	-3.290206
H	-5.372297	0.126047	-3.791298
H	-7.914357	1.643170	-1.524347
H	-6.810733	2.639569	-0.579147
H	-6.801095	0.878912	-0.392781
H	-2.731834	1.930270	-0.261723
H	2.331150	2.996243	0.974274
H	0.897266	2.366790	1.804531
H	-0.982981	1.389238	-3.546428
H	2.732212	1.806210	-1.458388
H	1.472259	1.418256	-3.574111
H	3.931085	-0.621842	-0.416257
H	3.816801	-2.063033	3.622550
H	6.373865	-0.902478	-0.443403
H	6.263379	-2.337898	3.589975
H	7.550507	-1.761177	1.556674
H	-0.760639	-0.617891	2.621342
H	-0.992916	-0.915525	0.887884
H	-1.898914	-1.862628	2.079491

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	1.324335
O1	C11	1.460668
O2	C20	1.425600
O2	N7	1.347842
O3	C15	1.212421
N4	C15	1.362789
N4	C16	1.388993
N4	H40	1.011091
N5	C16	1.328565
N5	C17	1.325822
N6	N9	1.322622
N6	C22	1.342060
N6	C30	1.449185
N7	C18	1.275000
N8	N10	1.325415
N8	C22	1.315005
N9	N10	1.275485
C11	C13	1.521795
C11	C12	1.521756
C11	C14	1.521564
C12	H33	1.091181
C12	H31	1.090432
C12	H32	1.087922
C13	H34	1.091037
C13	H35	1.090480
C13	H36	1.087828
C14	H38	1.090996
C14	H37	1.089421
C14	H39	1.091025
C16	C21	1.394175
C17	C20	1.502681
C17	C23	1.387038
C18	C19	1.479530
C18	C22	1.457663
C19	C25	1.392912
C19	C26	1.391986
C20	H41	1.090026
C20	H42	1.091585
C21	H43	1.076502
C21	C24	1.383735
C23	H44	1.081747
C23	C24	1.384826
C24	H45	1.081972
C25	H46	1.082913
C25	C27	1.386604
C26	C28	1.387166
C26	H47	1.082575
C27	C29	1.388964
C27	H48	1.082031
C28	H49	1.082097
C28	C29	1.388367
C29	H50	1.082084
C30	H52	1.086173
C30	H51	1.085171
C30	H53	1.085011

Solvation input


CPCM Dielectric	-0.04809634Eh
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	-1384.99623835	Eh
Nuclear Repulsion	2809.74366550	Eh
Electronic Energy	-4194.73990385	Eh
One Electron Energy	-7468.99510741	Eh
Two Electron Energy	3274.25520356	Eh
Potential Energy	-2764.22500058	Eh
Kinetic Energy	1379.22876223	Eh
Virial Ratio	2.00418167
Dispersion correction	-0.025728709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.52259	27.77074	-0.75185
y	13.92953	-10.81455	3.11498
z	-13.13089	13.01568	-0.11521
μ [Debye]			8.15027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99623835	Eh
Final Single Point Energy	-1385.02196706
CPCM Dielectric	-0.04809634	Eh
Nuclear Repulsion	2809.7436655	Eh
Dispersion correction	-0.025728709	Eh

Report data

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