picarbutrazox_E_CONF150_water

Title:	picarbutrazox_E_CONF150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401241
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_CONF150_water
O	-4.758599	2.053225	-1.561967
O	2.442052	1.023558	1.138622
O	-3.580230	1.109500	-3.249236
N	-2.594317	1.863232	-1.330327
N	-0.501173	1.916427	-0.483797
N	0.362376	-2.573295	1.442838
N	1.732512	-0.113906	1.270011
N	2.169509	-3.534676	2.082994
N	0.097015	-3.854837	1.639347
N	1.178049	-4.413003	2.021070
C	-6.083102	1.947621	-2.168259
C	-6.152808	2.742822	-3.463930
C	-6.470369	0.489177	-2.363112
C	-6.983430	2.586662	-1.121079
C	-3.653567	1.626784	-2.155026
C	-1.251232	1.570467	-1.525809
C	0.804697	1.695741	-0.519729
C	2.413659	-1.132673	1.620542
C	3.866306	-1.156492	1.898801
C	1.577109	2.073146	0.714541
C	-0.718094	0.972644	-2.665946
C	1.660451	-2.377187	1.723266
C	1.438158	1.128147	-1.616009
C	0.649894	0.762022	-2.693550
C	4.779473	-0.795585	0.910624
C	4.323873	-1.524687	3.161175
C	6.138405	-0.805445	1.186389
C	5.683639	-1.527091	3.433891
C	6.592403	-1.168071	2.447731
C	-0.672332	-1.677693	0.963523
H	-7.194413	2.813692	-3.777740
H	-5.598299	2.283349	-4.278844
H	-5.783849	3.759337	-3.320716
H	-6.352875	-0.075239	-1.437222
H	-7.521414	0.438099	-2.647706
H	-5.897468	-0.003442	-3.145659
H	-6.931035	2.054366	-0.170167
H	-8.017825	2.559156	-1.461685
H	-6.717069	3.630428	-0.948304
H	-2.792831	2.295696	-0.438332
H	2.239712	2.918471	0.524840
H	0.888203	2.349060	1.515678
H	-1.330726	0.680772	-3.501846
H	2.507841	0.967432	-1.624338
H	1.098147	0.306368	-3.566534
H	4.434192	-0.520499	-0.078015
H	3.619320	-1.801962	3.934635
H	6.843308	-0.528402	0.413587
H	6.031936	-1.811019	4.418224
H	7.653218	-1.172596	2.660985
H	-0.845449	-0.875869	1.674198
H	-0.392011	-1.256037	0.002029
H	-1.579316	-2.262138	0.849222

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	1.460497
O1	C15	1.324638
O2	N7	1.347047
O2	C20	1.424642
O3	C15	1.212541
N4	H40	1.010984
N4	C15	1.363102
N4	C16	1.388453
N5	C16	1.329686
N5	C17	1.324874
N6	N9	1.323398
N6	C22	1.342422
N6	C30	1.449988
N7	C18	1.274645
N8	N10	1.326004
N8	C22	1.314658
N9	N10	1.275106
C11	C12	1.521830
C11	C14	1.521693
C11	C13	1.521513
C12	H33	1.090845
C12	H31	1.090156
C12	H32	1.087511
C13	H35	1.090091
C13	H36	1.087782
C13	H34	1.090707
C14	H38	1.089377
C14	H39	1.090984
C14	H37	1.091017
C16	C21	1.393392
C17	C23	1.387539
C17	C20	1.504153
C18	C19	1.479249
C18	C22	1.458317
C19	C25	1.393062
C19	C26	1.392309
C20	H42	1.092035
C20	H41	1.090689
C21	H43	1.076678
C21	C24	1.384382
C23	H44	1.081721
C23	C24	1.384378
C24	H45	1.081967
C25	H46	1.082727
C25	C27	1.386665
C26	C28	1.386847
C26	H47	1.082366
C27	C29	1.388739
C27	H48	1.082065
C28	H49	1.082052
C28	C29	1.388258
C29	H50	1.082047
C30	H51	1.085334
C30	H52	1.086667
C30	H53	1.085016

Solvation input


CPCM Dielectric	-0.04705678Eh
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	-1384.99591712	Eh
Nuclear Repulsion	2803.93509323	Eh
Electronic Energy	-4188.93101035	Eh
One Electron Energy	-7457.10037391	Eh
Two Electron Energy	3268.16936355	Eh
Potential Energy	-2764.22185020	Eh
Kinetic Energy	1379.22593308	Eh
Virial Ratio	2.00418349
Dispersion correction	-0.026291455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.93648	29.09917	-0.83730
y	15.76583	-12.54718	3.21865
z	-13.15809	12.57654	-0.58155
μ [Debye]			8.58171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99591712	Eh
Final Single Point Energy	-1385.02220858
CPCM Dielectric	-0.04705678	Eh
Nuclear Repulsion	2803.93509323	Eh
Dispersion correction	-0.026291455	Eh

Report data

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