picarbutrazox_E_CONF351_water

Title:	picarbutrazox_E_CONF351_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401175
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_CONF351_water
O	-4.045326	-0.023614	-1.155139
O	2.449807	-1.412371	-0.666380
O	-3.388490	1.706493	-2.457493
N	-1.953454	0.061679	-1.784051
N	0.247539	-0.370994	-2.030145
N	2.765091	1.982377	1.733894
N	2.584923	-0.297460	0.076890
N	2.290302	0.776438	3.442188
N	2.758746	2.766911	2.799142
N	2.477343	2.037663	3.806624
C	-5.443520	0.373073	-1.004334
C	-5.549802	1.698777	-0.265178
C	-6.149648	0.404798	-2.351844
C	-6.019383	-0.744704	-0.146940
C	-3.166418	0.679961	-1.852261
C	-0.740213	0.460566	-2.328657
C	1.477287	-0.103900	-2.452782
C	2.343510	-0.458831	1.318196
C	1.916348	-1.718662	1.966273
C	2.547768	-1.076552	-2.044043
C	-0.546836	1.605334	-3.105469
C	2.474221	0.737153	2.140990
C	1.777735	1.007303	-3.220412
C	0.735373	1.861982	-3.551482
C	0.723965	-2.330533	1.584247
C	2.701037	-2.296002	2.960790
C	0.320302	-3.505956	2.199285
C	2.297827	-3.477194	3.566230
C	1.105778	-4.081418	3.189868
C	3.032611	2.535678	0.421120
H	-4.987585	1.673631	0.669394
H	-6.595170	1.879870	-0.013850
H	-5.205437	2.545166	-0.855539
H	-7.222734	0.500045	-2.183694
H	-5.843910	1.240339	-2.977251
H	-5.985611	-0.522445	-2.902635
H	-5.515094	-0.808815	0.818344
H	-5.938706	-1.712476	-0.644067
H	-7.075219	-0.553405	0.041065
H	-1.897863	-0.789201	-1.240026
H	2.430639	-2.024788	-2.570903
H	3.539014	-0.679438	-2.275614
H	-1.352363	2.275715	-3.351281
H	2.792194	1.204495	-3.538326
H	0.922386	2.744223	-4.149229
H	0.102582	-1.886396	0.816779
H	3.630233	-1.827702	3.259352
H	-0.610151	-3.972521	1.903370
H	2.914502	-3.922007	4.336227
H	0.788949	-4.999331	3.667404
H	2.191844	2.359852	-0.243705
H	3.180880	3.603575	0.542566
H	3.927452	2.092244	-0.004625

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	1.461181
O1	C15	1.324189
O2	C20	1.421382
O2	N7	1.346749
O3	C15	1.212184
N4	H40	1.011460
N4	C15	1.363161
N4	C16	1.388402
N5	C16	1.325238
N5	C17	1.327494
N6	N9	1.322984
N6	C22	1.341982
N6	C30	1.449512
N7	C18	1.274818
N8	N10	1.326079
N8	C22	1.314719
N9	N10	1.275151
C11	C12	1.521558
C11	C13	1.521646
C11	C14	1.521896
C12	H33	1.087882
C12	H32	1.090300
C12	H31	1.090938
C13	H34	1.090349
C13	H35	1.087538
C13	H36	1.090898
C14	H37	1.090959
C14	H39	1.089372
C14	H38	1.090975
C16	C21	1.396898
C17	C23	1.383581
C17	C20	1.503013
C18	C19	1.479745
C18	C22	1.457550
C19	C26	1.392165
C19	C25	1.393595
C20	H42	1.092654
C20	H41	1.091078
C21	C24	1.381613
C21	H43	1.076433
C23	C24	1.388021
C23	H44	1.081241
C24	H45	1.081954
C25	H46	1.082766
C25	C27	1.386663
C26	H47	1.082520
C26	C28	1.387210
C27	H48	1.082124
C27	C29	1.389023
C28	C29	1.388422
C28	H49	1.082147
C29	H50	1.082121
C30	H52	1.084959
C30	H53	1.085649
C30	H51	1.086184

Solvation input


CPCM Dielectric	-0.04913659Eh
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	-1384.99582058	Eh
Nuclear Repulsion	2865.32627206	Eh
Electronic Energy	-4250.32209264	Eh
One Electron Energy	-7580.53062598	Eh
Two Electron Energy	3330.20853334	Eh
Potential Energy	-2764.22652132	Eh
Kinetic Energy	1379.23070074	Eh
Virial Ratio	2.00417995
Dispersion correction	-0.026049121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.57293	29.39219	-0.18074
y	-1.38307	0.32562	-1.05745
z	-10.10864	7.31469	-2.79395
μ [Debye]			7.60718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99582058	Eh
Final Single Point Energy	-1385.0218697
CPCM Dielectric	-0.04913659	Eh
Nuclear Repulsion	2865.32627206	Eh
Dispersion correction	-0.026049121	Eh

Report data

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