pefurazoate_CONF780_octanol

Title:	pefurazoate_CONF780_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435433
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_CONF780_octanol
O	-0.269136	-1.197770	0.037207
O	-2.316588	0.054933	-1.966672
O	-1.136479	-1.135486	2.096934
O	-0.128445	3.199965	-1.561555
N	-0.596446	1.570999	-0.043498
N	1.610371	2.011208	-0.729460
N	3.512620	0.926917	-0.953144
C	-0.181346	0.872171	1.168647
C	-0.623350	1.586988	2.445298
C	-2.037019	1.733507	-0.241794
C	-0.611090	-0.593806	1.159641
C	0.226345	2.315121	-0.815836
C	-0.164331	3.035117	2.485598
C	-2.680851	0.495284	-0.743377
C	-0.515684	-2.609749	-0.088794
C	0.515531	-3.452335	0.636050
C	-3.610373	-0.334221	-0.211495
C	1.941951	-3.211363	0.166678
C	2.606560	2.958527	-0.673693
C	2.220941	0.804217	-0.915041
C	-3.831102	-1.360258	-1.179808
C	-3.013533	-1.071967	-2.217776
C	3.767484	2.263959	-0.791064
C	2.984237	-4.058216	0.826908
C	2.793123	-4.955687	1.787199
H	0.909934	0.848334	1.192690
H	-1.704451	1.526572	2.584951
H	-0.183828	1.047431	3.285298
H	-2.203483	2.560305	-0.930080
H	-2.515087	2.018099	0.695600
H	0.916426	3.119231	2.351257
H	-0.645254	3.650762	1.723798
H	-0.404667	3.479504	3.451365
H	-0.480061	-2.795742	-1.161732
H	-1.523035	-2.843047	0.258172
H	0.238137	-4.494665	0.453012
H	0.435936	-3.301131	1.714690
H	-4.079109	-0.231775	0.754298
H	2.224573	-2.164121	0.321300
H	2.007599	-3.365525	-0.916582
H	2.400907	4.006441	-0.535856
H	1.661585	-0.108168	-1.045400
H	-4.503002	-2.199839	-1.105830
H	-2.830968	-1.553718	-3.165142
H	4.773067	2.653084	-0.767413
H	3.996269	-3.894755	0.467148
H	3.625652	-5.510701	2.201165
H	1.818125	-5.177695	2.203931

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	1.438870
O1	C11	1.319683
O2	C14	1.350203
O2	C22	1.348588
O3	C11	1.203316
O4	C12	1.210339
N5	C8	1.459440
N5	C10	1.463209
N5	C12	1.351743
N6	C19	1.375833
N6	C20	1.365307
N6	C12	1.419631
N7	C20	1.298053
N7	C23	1.370732
C8	C9	1.528453
C8	C11	1.527694
C8	H26	1.091805
C9	C13	1.519671
C9	H28	1.090826
C9	H27	1.091757
C10	H29	1.088597
C10	H30	1.090068
C10	C14	1.483004
C13	H31	1.092318
C13	H33	1.089930
C13	H32	1.091167
C14	C17	1.354617
C15	H35	1.090674
C15	H34	1.089522
C15	C16	1.516164
C16	H37	1.092091
C16	C18	1.520872
C16	H36	1.094030
C17	C21	1.427972
C17	H38	1.078408
C18	H40	1.096142
C18	H39	1.095673
C18	C24	1.496470
C19	H41	1.076762
C19	C23	1.357919
C20	H42	1.078109
C21	C22	1.352371
C21	H43	1.077877
C22	H44	1.078386
C23	H45	1.078506
C24	C25	1.328208
C24	H46	1.086442
C25	H47	1.082826
C25	H48	1.083316

Solvation input


CPCM Dielectric	-0.03484134Eh
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	-1165.02388508	Eh
Nuclear Repulsion	2362.16121882	Eh
Electronic Energy	-3527.18510390	Eh
One Electron Energy	-6280.50347376	Eh
Two Electron Energy	2753.31836986	Eh
Potential Energy	-2325.05958138	Eh
Kinetic Energy	1160.03569631	Eh
Virial Ratio	2.00430003
Dispersion correction	-0.028795985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.45864	-4.76271	-1.30407
y	-11.78130	11.23697	-0.54434
z	13.05408	-12.22911	0.82497
μ [Debye]			4.15915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02388508	Eh
Final Single Point Energy	-1165.05268106
CPCM Dielectric	-0.03484134	Eh
Nuclear Repulsion	2362.16121882	Eh
Dispersion correction	-0.028795985	Eh

Report data

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