pefurazoate_CONF51_octanol

Title:	pefurazoate_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211014
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_CONF51_octanol
O	0.627871	-0.679443	0.627397
O	-3.217378	-0.017057	0.433421
O	-0.778918	-0.620286	2.363892
O	0.426575	1.112410	-2.230152
N	-0.375142	1.717164	-0.183220
N	1.910981	1.861011	-0.693373
N	4.102438	1.714121	-0.556520
C	-0.150344	1.440920	1.238750
C	-1.095540	2.201798	2.158123
C	-1.749458	1.575192	-0.667177
C	-0.169141	-0.069455	1.485142
C	0.602719	1.515525	-1.103713
C	-1.016739	3.707480	1.963910
C	-2.307527	0.198366	-0.546391
C	0.673356	-2.113160	0.618804
C	1.461042	-2.532837	-0.603045
C	-2.078177	-0.960954	-1.212654
C	1.456173	-4.052242	-0.784436
C	2.328326	2.947937	0.044195
C	3.030005	1.162477	-1.035674
C	-2.893940	-1.952313	-0.592393
C	-3.559761	-1.318184	0.400440
C	3.679493	2.835275	0.110861
C	0.103714	-4.583392	-1.140823
C	-0.614112	-5.414570	-0.395154
H	0.861744	1.759144	1.498652
H	-2.124422	1.855410	2.052517
H	-0.807009	1.960457	3.182104
H	-1.776921	1.901459	-1.704134
H	-2.379991	2.273687	-0.117188
H	-0.012773	4.084268	2.167012
H	-1.289555	4.018088	0.954260
H	-1.695664	4.212809	2.650738
H	-0.343675	-2.509492	0.589400
H	1.151337	-2.469340	1.535317
H	2.493039	-2.185162	-0.513485
H	1.039949	-2.056632	-1.493679
H	-1.401991	-1.094772	-2.041302
H	1.829690	-4.540969	0.119857
H	2.159505	-4.298189	-1.584922
H	1.652433	3.705278	0.403099
H	2.984674	0.255475	-1.617663
H	-2.967489	-2.996189	-0.850755
H	-4.284759	-1.647558	1.127514
H	4.372107	3.504566	0.596446
H	-0.307653	-4.234906	-2.085380
H	-1.591366	-5.758583	-0.710116
H	-0.252619	-5.786601	0.557219

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	1.434464
O1	C11	1.320242
O2	C14	1.354351
O2	C22	1.345825
O3	C11	1.203098
O4	C12	1.209295
N5	C8	1.465893
N5	C10	1.463938
N5	C12	1.358005
N6	C12	1.413962
N6	C19	1.378257
N6	C20	1.362841
N7	C23	1.371593
N7	C20	1.297695
C8	C11	1.530456
C8	C9	1.522359
C8	H26	1.092308
C9	C13	1.520200
C9	H28	1.090886
C9	H27	1.090750
C10	C14	1.490530
C10	H30	1.089933
C10	H29	1.087421
C13	H31	1.091406
C13	H32	1.091008
C13	H33	1.089968
C14	C17	1.356662
C15	C16	1.513107
C15	H35	1.093310
C15	H34	1.091923
C16	C18	1.530202
C16	H37	1.094221
C16	H36	1.092665
C17	C21	1.425828
C17	H38	1.077865
C18	C24	1.496087
C18	H39	1.093670
C18	H40	1.093592
C19	C23	1.357494
C19	H41	1.076666
C20	H42	1.078619
C21	C22	1.353202
C21	H43	1.077886
C22	H44	1.078307
C23	H45	1.078637
C24	C25	1.327461
C24	H46	1.087591
C25	H48	1.084481
C25	H47	1.082853

Solvation input


CPCM Dielectric	-0.03352362Eh
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	-1165.02316616	Eh
Nuclear Repulsion	2400.73213172	Eh
Electronic Energy	-3565.75529788	Eh
One Electron Energy	-6357.88868129	Eh
Two Electron Energy	2792.13338341	Eh
Potential Energy	-2325.06580985	Eh
Kinetic Energy	1160.04264369	Eh
Virial Ratio	2.00429340
Dispersion correction	-0.030856362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.63600	1.51652	-1.11948
y	-9.13251	9.41770	0.28520
z	4.24218	-3.59447	0.64770
μ [Debye]			3.36642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02316616	Eh
Final Single Point Energy	-1165.05402252
CPCM Dielectric	-0.03352362	Eh
Nuclear Repulsion	2400.73213172	Eh
Dispersion correction	-0.030856362	Eh

Report data

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