picarbutrazox_E_CONF71_water

Title:	picarbutrazox_E_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401106
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_CONF71_water
O	-4.495186	0.835617	-2.963910
O	2.821450	-0.390563	-0.580830
O	-4.005526	2.473546	-1.482161
N	-2.431769	1.010843	-2.259546
N	-0.225417	0.664522	-1.909090
N	0.254993	-1.903747	2.327585
N	1.990054	-1.021248	0.271627
N	1.952245	-2.729894	3.346004
N	-0.189468	-2.620808	3.346013
N	0.828761	-3.104921	3.943179
C	-5.919967	1.127280	-3.103154
C	-6.644318	0.924564	-1.780542
C	-6.137167	2.521877	-3.673081
C	-6.380820	0.082739	-4.109342
C	-3.689388	1.529441	-2.174210
C	-1.276291	1.420022	-1.605988
C	0.950249	0.933514	-1.359730
C	2.514424	-1.353990	1.385274
C	3.922479	-1.168401	1.791467
C	2.086962	0.020070	-1.728757
C	-1.195311	2.494849	-0.722527
C	1.594046	-1.978998	2.328819
C	1.141492	1.989007	-0.479812
C	0.041794	2.769342	-0.165829
C	4.960283	-1.671617	1.009699
C	4.216769	-0.480268	2.966681
C	6.277129	-1.488694	1.403917
C	5.535347	-0.288978	3.350235
C	6.567277	-0.794327	2.570916
C	-0.674321	-1.207711	1.458263
H	-7.719205	0.980001	-1.955259
H	-6.395942	1.678603	-1.036731
H	-6.430146	-0.060464	-1.363281
H	-7.186953	2.629673	-3.947579
H	-5.902103	3.314708	-2.966286
H	-5.544961	2.673153	-4.576792
H	-7.448396	0.198156	-4.292906
H	-6.213580	-0.929874	-3.739445
H	-5.864590	0.192465	-5.064206
H	-2.300436	0.215079	-2.869391
H	1.711723	-0.846075	-2.277493
H	2.816683	0.533481	-2.356342
H	-2.049503	3.100408	-0.473068
H	2.112946	2.193934	-0.050908
H	0.141553	3.601414	0.518679
H	4.746289	-2.223511	0.103823
H	3.416392	-0.085738	3.579721
H	7.077940	-1.890366	0.797433
H	5.755504	0.251647	4.261141
H	7.595995	-0.650715	2.874329
H	-0.743170	-1.705825	0.496228
H	-1.645793	-1.219133	1.941961
H	-0.356046	-0.178551	1.318443

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	1.324511
O1	C11	1.460978
O2	C20	1.423316
O2	N7	1.347466
O3	C15	1.212522
N4	C15	1.363023
N4	C16	1.389135
N4	H40	1.011138
N5	C16	1.329281
N5	C17	1.325271
N6	N9	1.322467
N6	C22	1.341166
N6	C30	1.450452
N7	C18	1.275104
N8	C22	1.314084
N8	N10	1.326454
N9	N10	1.275838
C11	C13	1.522134
C11	C14	1.521797
C11	C12	1.521539
C12	H31	1.090404
C12	H33	1.090989
C12	H32	1.087897
C13	H35	1.087840
C13	H34	1.090422
C13	H36	1.091002
C14	H39	1.091008
C14	H37	1.089374
C14	H38	1.090953
C16	C21	1.393669
C17	C20	1.504220
C17	C23	1.387406
C18	C19	1.477178
C18	C22	1.458769
C19	C25	1.393350
C19	C26	1.393292
C20	H42	1.090847
C20	H41	1.091844
C21	H43	1.076371
C21	C24	1.384084
C23	H44	1.081516
C23	C24	1.384501
C24	H45	1.082057
C25	C27	1.386705
C25	H46	1.082124
C26	C28	1.386490
C26	H47	1.082624
C27	C29	1.388603
C27	H48	1.081879
C28	H49	1.081894
C28	C29	1.388379
C29	H50	1.082102
C30	H51	1.085527
C30	H53	1.086287
C30	H52	1.085289

Solvation input


CPCM Dielectric	-0.04688046Eh
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	-1384.99761636	Eh
Nuclear Repulsion	2801.07736411	Eh
Electronic Energy	-4186.07498047	Eh
One Electron Energy	-7451.36602437	Eh
Two Electron Energy	3265.29104390	Eh
Potential Energy	-2764.22071845	Eh
Kinetic Energy	1379.22310209	Eh
Virial Ratio	2.00418679
Dispersion correction	-0.026225244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.81619	28.50210	-0.31409
y	11.70964	-9.93234	1.77730
z	-19.46230	16.67491	-2.78739
μ [Debye]			8.44054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99761636	Eh
Final Single Point Energy	-1385.02384161
CPCM Dielectric	-0.04688046	Eh
Nuclear Repulsion	2801.07736411	Eh
Dispersion correction	-0.026225244	Eh

Report data

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