picarbutrazox_E_CONF570_water

Title:	picarbutrazox_E_CONF570_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401112
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_CONF570_water
O	-3.482656	1.842760	-1.534624
O	2.979396	0.026538	-0.510296
O	-3.032908	2.919545	0.399304
N	-1.387079	1.929729	-0.758067
N	0.583601	1.101668	-1.468444
N	0.550296	-3.158599	0.650407
N	2.329688	-1.115616	-0.207383
N	1.637849	-3.255318	2.496611
N	0.114606	-4.209410	1.325807
N	0.768052	-4.253832	2.420943
C	-4.925441	2.089392	-1.568461
C	-5.216289	3.580214	-1.651736
C	-5.352197	1.404691	-2.858760
C	-5.611506	1.431795	-0.381364
C	-2.696429	2.275275	-0.574541
C	-0.715278	1.189345	-1.726273
C	1.366343	0.398603	-2.276733
C	2.268510	-1.375024	1.039450
C	2.875798	-0.593320	2.136494
C	2.817441	0.308262	-1.894171
C	-1.292530	0.590993	-2.849486
C	1.505350	-2.568919	1.383544
C	0.892599	-0.235749	-3.411335
C	-0.460586	-0.119870	-3.693163
C	4.246000	-0.343078	2.158136
C	2.066894	-0.098311	3.156951
C	4.799516	0.392166	3.195445
C	2.622787	0.647809	4.185061
C	3.989558	0.891867	4.206976
C	-0.023767	-2.818016	-0.637516
H	-6.276849	3.718089	-1.862768
H	-4.656698	4.045571	-2.463846
H	-4.996607	4.110460	-0.727915
H	-5.136178	0.335585	-2.834899
H	-6.426393	1.524084	-2.996367
H	-4.854667	1.839565	-3.726795
H	-5.345116	0.376784	-0.307566
H	-6.690528	1.488508	-0.524785
H	-5.382845	1.916670	0.564622
H	-0.777873	2.257230	-0.020389
H	3.328715	-0.440992	-2.503645
H	3.319618	1.265374	-2.044184
H	-2.343099	0.663669	-3.070416
H	1.555018	-0.809885	-4.044390
H	-0.878349	-0.596716	-4.569915
H	4.885127	-0.737217	1.378526
H	1.000872	-0.289104	3.144752
H	5.865746	0.575436	3.212371
H	1.987973	1.035650	4.970967
H	4.423571	1.468680	5.013125
H	-0.928678	-3.404155	-0.758509
H	-0.276013	-1.761920	-0.664001
H	0.669219	-3.049991	-1.440418

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	1.464104
O1	C15	1.314147
O2	C20	1.421516
O2	N7	1.348478
O3	C15	1.215186
N4	C15	1.366558
N4	H40	1.011216
N4	C16	1.391728
N5	C17	1.326769
N5	C16	1.327121
N6	N9	1.322949
N6	C22	1.340649
N6	C30	1.450617
N7	C18	1.275001
N8	C22	1.314389
N8	N10	1.326387
N9	N10	1.276044
C11	C12	1.521209
C11	C14	1.520631
C11	C13	1.521778
C12	H31	1.090106
C12	H32	1.090515
C12	H33	1.087597
C13	H35	1.089535
C13	H34	1.090973
C13	H36	1.090934
C14	H38	1.089988
C14	H37	1.090623
C14	H39	1.087327
C16	C21	1.397445
C17	C23	1.383531
C17	C20	1.503396
C18	C19	1.477622
C18	C22	1.458149
C19	C25	1.393034
C19	C26	1.393087
C20	H42	1.091214
C20	H41	1.092813
C21	C24	1.381755
C21	H43	1.076005
C23	H44	1.081291
C23	C24	1.387071
C24	H45	1.081944
C25	H46	1.082414
C25	C27	1.386713
C26	C28	1.386623
C26	H47	1.083030
C27	C29	1.388859
C27	H48	1.081999
C28	C29	1.388563
C28	H49	1.082154
C29	H50	1.082108
C30	H51	1.084925
C30	H52	1.086125
C30	H53	1.085677

Solvation input


CPCM Dielectric	-0.05389537Eh
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	-1384.99466370	Eh
Nuclear Repulsion	2885.64004793	Eh
Electronic Energy	-4270.63471164	Eh
One Electron Energy	-7620.59321330	Eh
Two Electron Energy	3349.95850167	Eh
Potential Energy	-2764.21342818	Eh
Kinetic Energy	1379.21876448	Eh
Virial Ratio	2.00418780
Dispersion correction	-0.027349395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.16373	26.48405	-0.67968
y	14.81517	-13.57637	1.23880
z	-15.00407	10.82679	-4.17728
μ [Debye]			11.20880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9946637	Eh
Final Single Point Energy	-1385.0220131
CPCM Dielectric	-0.05389537	Eh
Nuclear Repulsion	2885.64004793	Eh
Dispersion correction	-0.027349395	Eh

Report data

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