picarbutrazox_E_CONF60_water

Title:	picarbutrazox_E_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401110
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_CONF60_water
O	-4.457333	0.757654	-2.788953
O	2.861643	-0.503100	-0.641411
O	-3.852068	2.520567	-1.505817
N	-2.352586	0.955663	-2.227736
N	-0.137240	0.590550	-1.962776
N	0.167905	-1.966593	2.185969
N	1.992709	-1.115587	0.188983
N	1.831311	-2.690494	3.330060
N	-0.309585	-2.664153	3.203292
N	0.689194	-3.086882	3.875338
C	-5.880643	1.075692	-2.886585
C	-6.536541	1.062011	-1.513615
C	-6.090028	2.396296	-3.612221
C	-6.423452	-0.068972	-3.729751
C	-3.594693	1.506839	-2.119189
C	-1.158113	1.388993	-1.666880
C	1.066775	0.871377	-1.485352
C	2.456916	-1.374765	1.348059
C	3.827062	-1.108202	1.830469
C	2.170941	-0.094288	-1.817867
C	-1.014732	2.524167	-0.870831
C	1.506074	-1.992116	2.265419
C	1.318184	1.981543	-0.691937
C	0.251063	2.809844	-0.389732
C	4.933534	-1.614714	1.152532
C	4.013209	-0.330015	2.970527
C	6.212568	-1.340824	1.612351
C	5.294501	-0.048362	3.419285
C	6.395599	-0.554209	2.741751
C	-0.730070	-1.326708	1.244109
H	-7.618707	1.105581	-1.641180
H	-6.248860	1.907614	-0.892717
H	-6.306574	0.140102	-0.977185
H	-5.567129	2.405707	-4.569777
H	-7.153838	2.520118	-3.817643
H	-5.768188	3.258024	-3.031047
H	-7.495347	0.060417	-3.875326
H	-6.266674	-1.032926	-3.243422
H	-5.954477	-0.098005	-4.714321
H	-2.269855	0.104400	-2.767155
H	1.773272	-0.957874	-2.354551
H	2.934838	0.375859	-2.438318
H	-1.845357	3.164738	-0.629345
H	2.312548	2.190322	-0.321137
H	0.398291	3.686532	0.227031
H	4.800685	-2.235378	0.276305
H	3.157503	0.066899	3.502036
H	7.068107	-1.742513	1.085977
H	5.431630	0.564156	4.300310
H	7.395293	-0.338944	3.095440
H	-0.734263	-1.858698	0.298037
H	-1.725586	-1.346227	1.675551
H	-0.428709	-0.295234	1.085563

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	1.324390
O1	C11	1.461674
O2	C20	1.424165
O2	N7	1.348978
O3	C15	1.212482
N4	H40	1.011171
N4	C16	1.388920
N4	C15	1.363234
N5	C17	1.325311
N5	C16	1.329379
N6	C22	1.340768
N6	C30	1.450142
N6	N9	1.322699
N7	C18	1.275194
N8	C22	1.314143
N8	N10	1.326229
N9	N10	1.275894
C11	C12	1.521656
C11	C13	1.521310
C11	C14	1.521784
C12	H32	1.087805
C12	H31	1.090529
C12	H33	1.091127
C13	H36	1.088081
C13	H35	1.090514
C13	H34	1.091066
C14	H39	1.090944
C14	H37	1.089446
C14	H38	1.091010
C16	C21	1.393869
C17	C20	1.504080
C17	C23	1.387509
C18	C19	1.476846
C18	C22	1.458346
C19	C25	1.392994
C19	C26	1.392824
C20	H42	1.090659
C20	H41	1.091765
C21	H43	1.076376
C21	C24	1.383945
C23	C24	1.384253
C23	H44	1.081592
C24	H45	1.081968
C25	C27	1.386498
C25	H46	1.081964
C26	C28	1.386514
C26	H47	1.082717
C27	C29	1.388455
C27	H48	1.081837
C28	H49	1.081752
C28	C29	1.388290
C29	H50	1.082046
C30	H53	1.086229
C30	H52	1.085161
C30	H51	1.085395

Solvation input


CPCM Dielectric	-0.04708326Eh
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	-1384.99753560	Eh
Nuclear Repulsion	2812.77908578	Eh
Electronic Energy	-4197.77662138	Eh
One Electron Energy	-7474.77660049	Eh
Two Electron Energy	3276.99997912	Eh
Potential Energy	-2764.22621174	Eh
Kinetic Energy	1379.22867614	Eh
Virial Ratio	2.00418267
Dispersion correction	-0.026336454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.59257	28.29378	-0.29879
y	11.67219	-9.96105	1.71114
z	-18.27309	15.50517	-2.76793
μ [Debye]			8.30616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9975356	Eh
Final Single Point Energy	-1385.02387205
CPCM Dielectric	-0.04708326	Eh
Nuclear Repulsion	2812.77908578	Eh
Dispersion correction	-0.026336454	Eh

Report data

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