picarbutrazox_Z_CONF106_water

Title:	picarbutrazox_Z_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400846
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_Z_CONF106_water
O	-4.189765	0.337771	-0.059609
O	2.099076	-1.319047	1.506237
O	-4.273554	-1.631740	-1.171670
N	-2.465089	-0.999489	0.074150
N	-0.480883	-1.928636	0.632754
N	1.587458	1.720153	1.922097
N	2.569783	-0.887449	0.311633
N	3.659899	1.484792	2.407844
N	1.811481	2.380690	3.044450
N	3.047219	2.233531	3.323259
C	-5.511640	0.828683	-0.441626
C	-5.609546	1.009340	-1.949504
C	-6.602371	-0.081750	0.102871
C	-5.577391	2.184764	0.245495
C	-3.710370	-0.831591	-0.456085
C	-1.590917	-2.067702	-0.080398
C	0.462280	-2.858638	0.560240
C	2.891740	0.346475	0.318984
C	3.402406	0.966407	-0.912319
C	1.683267	-2.669674	1.418242
C	-1.824097	-3.178157	-0.893517
C	2.736474	1.165644	1.534881
C	0.335062	-3.990665	-0.226402
C	-0.836668	-4.143138	-0.952131
C	3.990556	2.230164	-0.878000
C	3.301680	0.299354	-2.137107
C	4.482194	2.808421	-2.039950
C	3.791107	0.881219	-3.292099
C	4.386864	2.137178	-3.248591
C	0.278593	1.623068	1.310121
H	-5.635104	0.067264	-2.492612
H	-4.779857	1.608016	-2.328270
H	-6.531690	1.543543	-2.180665
H	-6.632512	-1.051937	-0.388357
H	-6.484356	-0.237706	1.176147
H	-7.570547	0.394296	-0.055605
H	-6.537679	2.655006	0.036514
H	-4.794163	2.853845	-0.113760
H	-5.481576	2.089822	1.328019
H	-2.119368	-0.263522	0.675474
H	1.461809	-2.957735	2.447669
H	2.499793	-3.303409	1.064390
H	-2.728619	-3.289367	-1.466143
H	1.128020	-4.724548	-0.272463
H	-0.981230	-5.012783	-1.579188
H	4.081503	2.773932	0.052802
H	2.830111	-0.672459	-2.188315
H	4.941837	3.786590	-1.994704
H	3.702405	0.355500	-4.233529
H	4.768717	2.589455	-4.154242
H	-0.045647	0.586036	1.311896
H	-0.415774	2.223293	1.887826
H	0.317088	1.996039	0.290256

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	1.460919
O1	C15	1.324545
O2	N7	1.354592
O2	C20	1.415921
O3	C15	1.212220
N4	H40	1.011316
N4	C16	1.388935
N4	C15	1.363842
N5	C16	1.326688
N5	C17	1.326544
N6	C30	1.448126
N6	C22	1.333287
N6	N9	1.321428
N7	C18	1.275256
N8	C22	1.310204
N8	N10	1.331905
N9	N10	1.275319
C11	C12	1.521814
C11	C14	1.521648
C11	C13	1.521532
C12	H31	1.087716
C12	H33	1.090485
C12	H32	1.090991
C13	H34	1.087877
C13	H35	1.090950
C13	H36	1.090458
C14	H39	1.090895
C14	H37	1.089474
C14	H38	1.090954
C16	C21	1.395939
C17	C20	1.504222
C17	C23	1.384368
C18	C19	1.470103
C18	C22	1.474297
C19	C25	1.394339
C19	C26	1.398289
C20	H41	1.091670
C20	H42	1.092495
C21	C24	1.381897
C21	H43	1.076303
C23	H44	1.081429
C23	C24	1.386680
C24	H45	1.081842
C25	C27	1.387882
C25	H46	1.081826
C26	C28	1.382791
C26	H47	1.081397
C27	H48	1.081727
C27	C29	1.385810
C28	H49	1.081914
C28	C29	1.390774
C29	H50	1.081929
C30	H53	1.086607
C30	H52	1.084508
C30	H51	1.086540

Solvation input


CPCM Dielectric	-0.04894840Eh
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	-1384.99738331	Eh
Nuclear Repulsion	2855.05179703	Eh
Electronic Energy	-4240.04918035	Eh
One Electron Energy	-7559.18699855	Eh
Two Electron Energy	3319.13781820	Eh
Potential Energy	-2764.22091868	Eh
Kinetic Energy	1379.22353537	Eh
Virial Ratio	2.00418630
Dispersion correction	-0.026120136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.14415	30.98470	-2.15945
y	4.89852	-5.30114	-0.40262
z	-12.86977	10.56632	-2.30345
μ [Debye]			8.09043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99738331	Eh
Final Single Point Energy	-1385.02350345
CPCM Dielectric	-0.0489484	Eh
Nuclear Repulsion	2855.05179703	Eh
Dispersion correction	-0.026120136	Eh

Report data

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