pefurazoate_CONF132_water

Title:	pefurazoate_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210950
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF132_water
O	0.394271	-0.709894	0.464419
O	-3.432774	0.145806	0.244153
O	-1.045825	-0.655293	2.173289
O	0.299893	1.133887	-2.331454
N	-0.492203	1.753121	-0.283508
N	1.804313	1.763769	-0.762986
N	3.550450	2.790280	0.102257
C	-0.310195	1.417507	1.133617
C	-1.237524	2.182975	2.065624
C	-1.865559	1.691060	-0.790031
C	-0.395264	-0.098030	1.325584
C	0.483820	1.502071	-1.193007
C	-1.077863	3.689821	1.948224
C	-2.488122	0.339675	-0.711482
C	0.419797	-2.143868	0.435791
C	1.251070	-2.554265	-0.759251
C	-2.293792	-0.816151	-1.394639
C	1.296583	-4.074708	-0.916479
C	2.907374	1.027733	-1.130505
C	2.258715	2.818776	-0.027028
C	-3.167453	-1.782719	-0.814481
C	-3.829944	-1.141101	0.175291
C	3.965281	1.668420	-0.574329
C	1.987754	-4.751045	0.224596
C	1.427757	-5.636927	1.039590
H	0.707736	1.679610	1.428678
H	-2.279993	1.896868	1.922440
H	-0.982738	1.878593	3.081430
H	-1.860641	2.045566	-1.817711
H	-2.468169	2.406915	-0.231645
H	-0.050848	3.998999	2.148898
H	-1.353128	4.067894	0.963255
H	-1.714991	4.192003	2.675458
H	-0.600197	-2.526668	0.349702
H	0.845872	-2.516812	1.369525
H	2.268117	-2.165721	-0.654582
H	0.829309	-2.110691	-1.664818
H	-1.603914	-0.966265	-2.208873
H	1.828723	-4.301678	-1.844232
H	0.283643	-4.470296	-1.030900
H	2.837367	0.132092	-1.723126
H	1.605074	3.590754	0.347562
H	-3.284361	-2.815445	-1.099766
H	-4.586748	-1.452564	0.876885
H	5.004283	1.386211	-0.622647
H	3.025633	-4.468862	0.384064
H	1.982516	-6.089817	1.851348
H	0.395534	-5.947264	0.923045

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	1.434487
O1	C11	1.318844
O2	C14	1.357642
O2	C22	1.348561
O3	C11	1.205145
O4	C12	1.210558
N5	C8	1.467654
N5	C10	1.465102
N5	C12	1.357511
N6	C12	1.413190
N6	C19	1.376068
N6	C20	1.364242
N7	C23	1.374199
N7	C20	1.298501
C8	C11	1.530013
C8	C9	1.521354
C8	H26	1.091761
C9	C13	1.519822
C9	H28	1.090608
C9	H27	1.090459
C10	C14	1.489965
C10	H30	1.089671
C10	H29	1.087118
C13	H31	1.091156
C13	H32	1.090355
C13	H33	1.089490
C14	C17	1.356614
C15	C16	1.512470
C15	H34	1.092856
C15	H35	1.092010
C16	C18	1.529228
C16	H36	1.093758
C16	H37	1.093020
C17	C21	1.426226
C17	H38	1.077703
C18	C24	1.495728
C18	H40	1.093448
C18	H39	1.093350
C19	C23	1.356090
C19	H41	1.076231
C20	H42	1.078663
C21	C22	1.352855
C21	H43	1.077765
C22	H44	1.077959
C23	H45	1.077730
C24	C25	1.327629
C24	H46	1.087313
C25	H48	1.084148
C25	H47	1.082505

Solvation input


CPCM Dielectric	-0.04023172Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1165.01516276	Eh
Nuclear Repulsion	2382.98643749	Eh
Electronic Energy	-3548.00160025	Eh
One Electron Energy	-6322.30664265	Eh
Two Electron Energy	2774.30504240	Eh
Potential Energy	-2325.05060664	Eh
Kinetic Energy	1160.03544388	Eh
Virial Ratio	2.00429273
Dispersion correction	-0.029773013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.72391	-1.60670	-0.88279
y	-11.39055	10.75013	-0.64042
z	4.99801	-4.99964	-0.00163
μ [Debye]			2.77214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01516276	Eh
Final Single Point Energy	-1165.04493577
CPCM Dielectric	-0.04023172	Eh
Nuclear Repulsion	2382.98643749	Eh
Dispersion correction	-0.029773013	Eh

Report data

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