pefurazoate_CONF1149_octanol

Title:	pefurazoate_CONF1149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435484
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF1149_octanol
O	1.141862	-1.507034	1.025323
O	-2.262256	-0.215276	-1.466124
O	0.529867	-0.932624	-1.045264
O	-0.417077	3.636939	-1.184877
N	-0.149651	1.622880	-0.165138
N	1.650248	2.720687	-1.216218
N	3.611244	3.629424	-1.636354
C	0.718253	0.778966	0.645486
C	0.428698	0.906129	2.145229
C	-1.591295	1.523540	0.079642
C	0.743428	-0.650062	0.105284
C	0.278995	2.700614	-0.857743
C	0.510515	2.346700	2.625729
C	-2.132841	0.169342	-0.178935
C	1.366765	-2.877714	0.651152
C	0.102261	-3.708248	0.704733
C	-2.573586	-0.815758	0.641842
C	-0.541822	-3.733136	2.082028
C	2.423735	1.731273	-1.786187
C	2.420151	3.845898	-1.169417
C	-2.992894	-1.885852	-0.204538
C	-2.770763	-1.462830	-1.469748
C	3.622237	2.317905	-2.035852
C	-1.745821	-4.610885	2.212359
C	-2.310682	-5.338378	1.255079
H	1.746790	1.128093	0.516760
H	-0.536709	0.467504	2.405445
H	1.177503	0.318890	2.675508
H	-2.093309	2.251247	-0.555027
H	-1.823243	1.804905	1.108457
H	-0.261885	2.986770	2.197145
H	0.393182	2.388029	3.708670
H	1.478786	2.791306	2.387126
H	2.096751	-3.239734	1.375514
H	1.824550	-2.925437	-0.337899
H	0.390419	-4.722047	0.410411
H	-0.609562	-3.357501	-0.045929
H	-2.605392	-0.783330	1.719434
H	-0.828631	-2.720059	2.383661
H	0.195343	-4.050848	2.829008
H	2.048997	0.745310	-1.999120
H	2.051633	4.775509	-0.764769
H	-3.395408	-2.839836	0.094486
H	-2.929978	-1.917426	-2.434593
H	4.490556	1.867047	-2.489987
H	-2.186139	-4.635117	3.205414
H	-3.186571	-5.941435	1.459227
H	-1.934370	-5.371352	0.239890

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	1.438523
O1	C11	1.318947
O2	C22	1.347213
O2	C14	1.349642
O3	C11	1.203832
O4	C12	1.211708
N5	C10	1.465648
N5	C12	1.350907
N5	C8	1.456901
N6	C20	1.364200
N6	C19	1.379162
N6	C12	1.417477
N7	C20	1.297534
N7	C23	1.371059
C8	H26	1.093777
C8	C9	1.532724
C8	C11	1.527931
C9	H28	1.089383
C9	C13	1.520796
C9	H27	1.091840
C10	H30	1.091525
C10	H29	1.088292
C10	C14	1.481211
C13	H33	1.091858
C13	H32	1.090063
C13	H31	1.090860
C14	C17	1.355859
C15	H34	1.090247
C15	H35	1.090902
C15	C16	1.513812
C16	H37	1.092341
C16	C18	1.520659
C16	H36	1.094280
C17	H38	1.078549
C17	C21	1.427333
C18	H40	1.096509
C18	C24	1.495675
C18	H39	1.095247
C19	C23	1.357526
C19	H41	1.076054
C20	H42	1.078760
C21	C22	1.352422
C21	H43	1.077738
C22	H44	1.078394
C23	H45	1.078652
C24	C25	1.328420
C24	H46	1.086566
C25	H47	1.082837
C25	H48	1.083193

Solvation input


CPCM Dielectric	-0.03549498Eh
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	-1165.02511803	Eh
Nuclear Repulsion	2358.07377640	Eh
Electronic Energy	-3523.09889443	Eh
One Electron Energy	-6272.36809174	Eh
Two Electron Energy	2749.26919731	Eh
Potential Energy	-2325.06015079	Eh
Kinetic Energy	1160.03503275	Eh
Virial Ratio	2.00430167
Dispersion correction	-0.029438755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.35388	3.80708	-0.54680
y	-19.68644	16.99542	-2.69102
z	18.74927	-16.11651	2.63276
μ [Debye]			9.66953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02511803	Eh
Final Single Point Energy	-1165.05455679
CPCM Dielectric	-0.03549498	Eh
Nuclear Repulsion	2358.0737764	Eh
Dispersion correction	-0.029438755	Eh

Report data

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