pefurazoate_CONF1119_octanol

Title:	pefurazoate_CONF1119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211070
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_CONF1119_octanol
O	-0.284940	-1.195863	0.086650
O	-2.360041	-0.041348	-1.935666
O	-1.110813	-1.024015	2.156197
O	-0.106975	3.104684	-1.741409
N	-0.581934	1.565597	-0.134574
N	1.625590	1.948527	-0.858427
N	3.789038	2.350883	-0.861140
C	-0.164140	0.928972	1.111019
C	-0.596500	1.712954	2.349920
C	-2.021814	1.739817	-0.329268
C	-0.602678	-0.533150	1.182439
C	0.243458	2.256971	-0.951324
C	-0.112308	3.153571	2.322671
C	-2.692323	0.481394	-0.735850
C	-0.552562	-2.608922	0.034127
C	0.477583	-3.433457	0.780740
C	-3.618035	-0.301479	-0.131219
C	1.898969	-3.249388	0.270963
C	2.249047	0.721157	-0.917759
C	2.609263	2.891977	-0.846132
C	-3.869701	-1.385947	-1.025230
C	-3.072974	-1.174735	-2.097371
C	3.578604	0.998343	-0.919461
C	2.933370	-4.094997	0.945580
C	2.739938	-4.942558	1.949960
H	0.927567	0.897994	1.130724
H	-1.679313	1.678670	2.487400
H	-0.170529	1.208056	3.217611
H	-2.180381	2.518577	-1.072950
H	-2.483888	2.099199	0.589792
H	-0.569044	3.737098	1.521601
H	-0.359797	3.651686	3.259912
H	0.971871	3.210407	2.203346
H	-0.538421	-2.847356	-1.028798
H	-1.556783	-2.809764	0.409119
H	0.175158	-4.477266	0.656594
H	0.424476	-3.225907	1.851455
H	-4.064578	-0.131014	0.835281
H	2.209724	-2.203638	0.373699
H	1.936108	-3.453399	-0.805618
H	1.704943	-0.203251	-0.996963
H	2.389305	3.947081	-0.800849
H	-4.547356	-2.211767	-0.882210
H	-2.916123	-1.717875	-3.015545
H	4.395461	0.295599	-0.966006
H	3.940818	-3.978702	0.555886
H	3.566237	-5.503180	2.368692
H	1.769999	-5.117314	2.399577

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	1.439137
O1	C11	1.319432
O2	C14	1.350270
O2	C22	1.348699
O3	C11	1.203060
O4	C12	1.210642
N5	C10	1.463391
N5	C8	1.459913
N5	C12	1.351425
N6	C12	1.419175
N6	C19	1.377917
N6	C20	1.363034
N7	C23	1.370054
N7	C20	1.298028
C8	C9	1.528541
C8	C11	1.528142
C8	H26	1.092324
C9	C13	1.520053
C9	H27	1.092044
C9	H28	1.090532
C10	C14	1.482741
C10	H30	1.089651
C10	H29	1.088427
C13	H33	1.092206
C13	H31	1.091249
C13	H32	1.089858
C14	C17	1.354774
C15	C16	1.516076
C15	H35	1.090604
C15	H34	1.089431
C16	C18	1.521214
C16	H36	1.093805
C16	H37	1.091938
C17	C21	1.427817
C17	H38	1.078231
C18	C24	1.496712
C18	H40	1.096370
C18	H39	1.095772
C19	C23	1.358145
C19	H41	1.075571
C20	H42	1.078738
C21	C22	1.352357
C21	H43	1.077799
C22	H44	1.078261
C23	H45	1.078550
C24	C25	1.328365
C24	H46	1.086433
C25	H48	1.083271
C25	H47	1.082776

Solvation input


CPCM Dielectric	-0.03536062Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.02424205	Eh
Nuclear Repulsion	2360.80065476	Eh
Electronic Energy	-3525.82489682	Eh
One Electron Energy	-6277.41409095	Eh
Two Electron Energy	2751.58919413	Eh
Potential Energy	-2325.06459359	Eh
Kinetic Energy	1160.04035153	Eh
Virial Ratio	2.00429631
Dispersion correction	-0.028888368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.95869	-4.48692	-1.52823
y	-13.60767	11.94362	-1.66406
z	13.28602	-12.55424	0.73178
μ [Debye]			6.03647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02424205	Eh
Final Single Point Energy	-1165.05313042
CPCM Dielectric	-0.03536062	Eh
Nuclear Repulsion	2360.80065476	Eh
Dispersion correction	-0.028888368	Eh

Report data

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