EPN_CONF11_octanol

Title:	EPN_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384362
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
EPN_CONF11_octanol
S	2.836445	1.659403	-1.978234
P	1.700820	0.992301	-0.579240
O	0.151692	1.002788	-1.122379
O	1.687654	1.814437	0.790179
O	-5.383653	-1.524954	0.084326
O	-4.509425	-1.697315	2.021995
N	-4.471487	-1.360078	0.861147
C	1.980924	-0.687277	-0.013113
C	-0.948377	0.433061	-0.563309
C	2.683745	-0.938097	1.162939
C	1.556075	-1.747771	-0.813151
C	1.889676	3.241985	0.843487
C	2.947134	-2.246593	1.540065
C	1.815483	-3.051507	-0.423842
C	-2.004429	0.185839	-1.436545
C	-1.061667	0.115477	0.786877
C	2.511194	-3.301784	0.751717
C	-3.263168	-0.729171	0.371785
C	-3.166563	-0.392817	-0.972150
C	-2.221815	-0.476142	1.251213
C	0.708348	4.015657	0.311703
H	3.026646	-0.126497	1.790478
H	1.021000	-1.568078	-1.737913
H	2.053858	3.456345	1.898202
H	2.802779	3.494824	0.300953
H	3.491962	-2.439068	2.454946
H	1.475480	-3.872501	-1.041065
H	-1.908076	0.443939	-2.482866
H	-0.271722	0.323970	1.493321
H	2.715107	-4.321324	1.052298
H	-3.977476	-0.582389	-1.660340
H	-2.298976	-0.725963	2.299523
H	-0.217909	3.732905	0.812899
H	0.874380	5.078076	0.494331
H	0.580462	3.886222	-0.763385

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.921420
P2	O4	1.597307
P2	C8	1.794419
P2	O3	1.641617
O3	C9	1.359154
O4	C12	1.442757
O5	N7	1.209414
O6	N7	1.209436
N7	C18	1.448293
C8	C10	1.392827
C8	C11	1.394706
C9	C16	1.391652
C9	C15	1.392446
C10	H22	1.081703
C10	C13	1.386997
C11	C14	1.385129
C11	H23	1.083411
C12	H24	1.088728
C12	H25	1.091800
C12	C21	1.508940
C13	C17	1.387431
C13	H26	1.082077
C14	C17	1.388737
C14	H27	1.081942
C15	H28	1.081983
C15	C19	1.378790
C16	H29	1.080067
C16	C20	1.382593
C17	H30	1.082308
C18	C19	1.388750
C18	C20	1.386302
C19	H31	1.080335
C20	H32	1.080425
C21	H34	1.090712
C21	H33	1.090458
C21	H35	1.090377

Solvation input


CPCM Dielectric	-0.02641734Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1637.21828595	Eh
Nuclear Repulsion	1979.30755400	Eh
Electronic Energy	-3616.52583995	Eh
One Electron Energy	-6179.70628160	Eh
Two Electron Energy	2563.18044166	Eh
Potential Energy	-3269.29996792	Eh
Kinetic Energy	1632.08168197	Eh
Virial Ratio	2.00314727
Dispersion correction	-0.018328513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.93909	-5.62672	1.31238
y	5.48040	-5.18945	0.29094
z	5.30330	-4.30235	1.00095
μ [Debye]			4.25998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21828595	Eh
Final Single Point Energy	-1637.23661446
CPCM Dielectric	-0.02641734	Eh
Nuclear Repulsion	1979.307554	Eh
Dispersion correction	-0.018328513	Eh

Report data

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