EPN_CONF25_octanol

Title:	EPN_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384349
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_CONF25_octanol
S	1.161191	1.343558	-1.916555
P	1.395466	0.373790	-0.272171
O	0.215617	-0.693507	0.099450
O	1.391924	1.228704	1.082223
O	-5.793218	0.963363	0.122717
O	-5.969874	-1.162323	0.123494
N	-5.312858	-0.146623	0.122902
C	2.813153	-0.719988	-0.177439
C	-1.125584	-0.483397	0.098600
C	3.659258	-0.861043	-1.271829
C	3.069016	-1.424599	1.000422
C	1.979354	2.540894	1.193449
C	4.755811	-1.707219	-1.193812
C	4.162465	-2.271237	1.068944
C	-1.913141	-1.631203	0.121849
C	-1.715065	0.777206	0.090167
C	5.004894	-2.414113	-0.027216
C	-3.869390	-0.265774	0.119051
C	-3.288257	-1.526653	0.135850
C	-3.093288	0.882844	0.097326
C	0.936715	3.523935	1.657867
H	3.464807	-0.310785	-2.183515
H	2.423829	-1.321209	1.863879
H	2.797105	2.460772	1.910440
H	2.403943	2.851793	0.236355
H	5.413132	-1.813752	-2.046563
H	4.358362	-2.821771	1.979623
H	-1.443750	-2.605850	0.131449
H	-1.130386	1.685081	0.079786
H	5.858284	-3.077296	0.031436
H	-3.888334	-2.424753	0.155386
H	-3.542851	1.865128	0.086494
H	0.151057	3.657163	0.913465
H	0.479070	3.210781	2.596847
H	1.407080	4.493887	1.824227

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	1.923365
P2	O4	1.601647
P2	C8	1.793087
P2	O3	1.633790
O3	C9	1.357559
O4	C12	1.441974
O5	N7	1.209469
O6	N7	1.209676
N7	C18	1.448382
C8	C10	1.390496
C8	C11	1.396173
C9	C15	1.392209
C9	C16	1.391646
C10	H22	1.082482
C10	C13	1.387274
C11	C14	1.384602
C11	H23	1.082827
C12	H24	1.090510
C12	H25	1.092228
C12	C21	1.506370
C13	H26	1.081945
C13	C17	1.386610
C14	H27	1.082035
C14	C17	1.389844
C15	C19	1.379156
C15	H28	1.081830
C16	H29	1.079905
C16	C20	1.382284
C17	H30	1.082371
C18	C19	1.388457
C18	C20	1.386409
C19	H31	1.080304
C20	H32	1.080327
C21	H34	1.090499
C21	H33	1.090478
C21	H35	1.090746

Solvation input


CPCM Dielectric	-0.02423494Eh
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	-1637.21856501	Eh
Nuclear Repulsion	1934.12899248	Eh
Electronic Energy	-3571.34755749	Eh
One Electron Energy	-6089.81282640	Eh
Two Electron Energy	2518.46526891	Eh
Potential Energy	-3269.31341685	Eh
Kinetic Energy	1632.09485183	Eh
Virial Ratio	2.00313935
Dispersion correction	-0.016577472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.16661	-12.59195	3.57466
y	5.23854	-5.61170	-0.37316
z	7.53288	-6.19200	1.34088
μ [Debye]			9.75051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21856501	Eh
Final Single Point Energy	-1637.23514249
CPCM Dielectric	-0.02423494	Eh
Nuclear Repulsion	1934.12899248	Eh
Dispersion correction	-0.016577472	Eh

Report data

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