pefurazoate_CONF762_water

Title:	pefurazoate_CONF762_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210868
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_CONF762_water
O	-0.042306	-1.794624	0.633843
O	-2.527105	0.210859	-1.835567
O	0.205066	-0.877167	-1.383346
O	-0.303071	3.850609	-0.600958
N	-0.350022	1.619277	-0.155480
N	1.625831	2.696410	-0.848547
N	3.504056	2.075848	-1.820028
C	0.332689	0.540901	0.557893
C	-0.008493	0.521675	2.049544
C	-1.812353	1.660967	-0.024244
C	0.131667	-0.782148	-0.181153
C	0.253877	2.774803	-0.515862
C	0.289898	1.850731	2.726314
C	-2.454520	0.411952	-0.496563
C	-0.257653	-3.102330	0.077007
C	-0.853943	-3.968760	1.160962
C	-3.008197	-0.640427	0.154052
C	0.031021	-4.132037	2.399258
C	2.527326	3.719285	-0.643204
C	2.274623	1.738471	-1.576568
C	-3.436957	-1.558406	-0.851258
C	-3.111262	-0.990049	-2.034875
C	3.675922	3.306220	-1.231915
C	1.330912	-4.798645	2.083479
C	2.527382	-4.237094	2.212525
H	1.408995	0.719595	0.498161
H	-1.048095	0.235407	2.219092
H	0.598699	-0.254854	2.515477
H	-2.182688	2.507179	-0.599707
H	-2.105046	1.838181	1.012647
H	0.127238	1.767910	3.800551
H	1.329044	2.151501	2.579638
H	-0.346441	2.662382	2.370068
H	0.696401	-3.496920	-0.279636
H	-0.939274	-3.035864	-0.771870
H	-1.051067	-4.947515	0.715910
H	-1.825768	-3.563923	1.454857
H	-3.095146	-0.755620	1.222738
H	-0.517653	-4.736336	3.127128
H	0.208990	-3.162553	2.870115
H	2.280882	4.610507	-0.092296
H	1.785536	0.843198	-1.925424
H	-3.917411	-2.512539	-0.707393
H	-3.239481	-1.301158	-3.059398
H	4.619729	3.825783	-1.266369
H	1.263909	-5.815117	1.703051
H	3.434280	-4.770832	1.957719
H	2.646363	-3.223552	2.578774

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	1.437545
O1	C11	1.311332
O2	C14	1.355964
O2	C22	1.350238
O3	C11	1.208174
O4	C12	1.214410
N5	C10	1.468800
N5	C8	1.462153
N5	C12	1.352705
N6	C12	1.413889
N6	C19	1.378816
N6	C20	1.366965
N7	C23	1.374493
N7	C20	1.297922
C8	C9	1.530293
C8	C11	1.528744
C8	H26	1.092673
C9	C13	1.521001
C9	H27	1.091544
C9	H28	1.090309
C10	C14	1.481723
C10	H30	1.091887
C10	H29	1.088292
C13	H32	1.091696
C13	H33	1.091153
C13	H31	1.089634
C14	C17	1.355492
C15	C16	1.510371
C15	H34	1.092298
C15	H35	1.090696
C16	C18	1.530751
C16	H36	1.093110
C16	H37	1.093028
C17	C21	1.427294
C17	H38	1.078387
C18	C24	1.494590
C18	H39	1.093625
C18	H40	1.092373
C19	C23	1.355166
C19	H41	1.076341
C20	H42	1.078156
C21	C22	1.352796
C21	H43	1.077916
C22	H44	1.078367
C23	H45	1.077917
C24	C25	1.327981
C24	H46	1.087396
C25	H48	1.084233
C25	H47	1.082712

Solvation input


CPCM Dielectric	-0.04367938Eh
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	-1165.01673516	Eh
Nuclear Repulsion	2347.58478086	Eh
Electronic Energy	-3512.60151602	Eh
One Electron Energy	-6251.58919677	Eh
Two Electron Energy	2738.98768075	Eh
Potential Energy	-2325.02838491	Eh
Kinetic Energy	1160.01164975	Eh
Virial Ratio	2.00431469
Dispersion correction	-0.028694753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23878	-1.42133	-1.66011
y	-19.02691	16.77959	-2.24733
z	20.37920	-17.63499	2.74421
μ [Debye]			9.95436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01673516	Eh
Final Single Point Energy	-1165.04542991
CPCM Dielectric	-0.04367938	Eh
Nuclear Repulsion	2347.58478086	Eh
Dispersion correction	-0.028694753	Eh

Report data

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