pefurazoate_CONF915_octanol

Title:	pefurazoate_CONF915_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210973
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_CONF915_octanol
O	0.267053	-0.827512	0.669962
O	-1.838158	-0.459513	-1.864099
O	-0.858453	-0.288520	2.519670
O	-0.292513	2.711709	-2.277278
N	-0.514476	1.684040	-0.265394
N	1.604435	2.241770	-1.134983
N	3.646774	3.033112	-1.356433
C	-0.013128	1.472002	1.088732
C	-0.568792	2.490347	2.086176
C	-1.954774	1.516107	-0.460818
C	-0.268470	0.027117	1.519572
C	0.192292	2.230904	-1.276972
C	0.276512	2.593908	3.347513
C	-2.333066	0.108902	-0.743875
C	0.112665	-2.231439	0.927773
C	0.758893	-2.980936	-0.216457
C	-3.126327	-0.773399	-0.090031
C	0.507320	-4.485921	-0.113108
C	2.459978	1.202201	-0.836099
C	2.383528	3.312747	-1.459279
C	-3.115853	-1.972234	-0.866424
C	-2.313085	-1.721247	-1.925338
C	3.708138	1.716791	-0.979632
C	1.111712	-5.097311	1.111242
C	0.431581	-5.705463	2.075565
H	1.071692	1.591668	1.079214
H	-0.580710	3.463283	1.590033
H	-1.601398	2.260072	2.353266
H	-2.283074	2.175449	-1.263168
H	-2.484103	1.841223	0.433850
H	0.324160	1.654060	3.896213
H	1.298512	2.899556	3.116187
H	-0.143211	3.341645	4.020743
H	-0.950346	-2.474928	0.999569
H	0.581308	-2.478372	1.883055
H	1.834874	-2.784647	-0.233136
H	0.352605	-2.619606	-1.163971
H	-3.652188	-0.595415	0.834444
H	0.935734	-4.961340	-1.000212
H	-0.567988	-4.684439	-0.140821
H	2.115011	0.213545	-0.588843
H	1.960506	4.265184	-1.738196
H	-3.631626	-2.895122	-0.655976
H	-2.007309	-2.314876	-2.771972
H	4.648696	1.207631	-0.839191
H	2.192886	-5.016894	1.197545
H	0.928312	-6.126282	2.940961
H	-0.647548	-5.806305	2.038945

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	1.435727
O1	C11	1.318716
O2	C14	1.350160
O2	C22	1.349548
O3	C11	1.203288
O4	C12	1.211124
N5	C10	1.463165
N5	C8	1.459441
N5	C12	1.349767
N6	C12	1.419305
N6	C19	1.379126
N6	C20	1.363505
N7	C23	1.370564
N7	C20	1.297907
C8	C9	1.529929
C8	C11	1.529220
C8	H26	1.091442
C9	C13	1.521918
C9	H27	1.092202
C9	H28	1.091164
C10	C14	1.484403
C10	H30	1.089183
C10	H29	1.089164
C13	H32	1.091520
C13	H33	1.090191
C13	H31	1.089338
C14	C17	1.354707
C15	C16	1.512818
C15	H34	1.092902
C15	H35	1.092321
C16	C18	1.529363
C16	H36	1.093866
C16	H37	1.092434
C17	C21	1.428321
C17	H38	1.078361
C18	C24	1.496035
C18	H39	1.093853
C18	H40	1.093830
C19	C23	1.357685
C19	H41	1.075908
C20	H42	1.078832
C21	C22	1.352305
C21	H43	1.077976
C22	H44	1.078278
C23	H45	1.078711
C24	C25	1.327534
C24	H46	1.087590
C25	H48	1.084449
C25	H47	1.082931

Solvation input


CPCM Dielectric	-0.03537272Eh
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	-1165.02477366	Eh
Nuclear Repulsion	2343.82405748	Eh
Electronic Energy	-3508.84883114	Eh
One Electron Energy	-6243.45826598	Eh
Two Electron Energy	2734.60943484	Eh
Potential Energy	-2325.06171153	Eh
Kinetic Energy	1160.03693787	Eh
Virial Ratio	2.00429972
Dispersion correction	-0.028035950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39202	-0.68005	-1.07206
y	-16.56174	14.88790	-1.67384
z	14.93493	-13.74922	1.18571
μ [Debye]			5.88301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02477366	Eh
Final Single Point Energy	-1165.05280961
CPCM Dielectric	-0.03537272	Eh
Nuclear Repulsion	2343.82405748	Eh
Dispersion correction	-0.028035950	Eh

Report data

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