EPN_CONF56_octanol

Title:	EPN_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384341
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_CONF56_octanol
S	0.872842	1.831973	-1.663603
P	1.413197	1.001708	-0.013775
O	0.184024	0.825747	1.072788
O	2.447018	1.776197	0.911309
O	-4.905733	-2.550773	-0.092082
O	-5.590233	-0.630416	-0.717340
N	-4.741918	-1.366319	-0.269742
C	2.133530	-0.636095	-0.140319
C	-1.017985	0.287210	0.719871
C	3.065053	-1.092534	0.792189
C	1.700227	-1.478915	-1.161618
C	2.466012	3.217205	1.022120
C	3.561996	-2.382453	0.690558
C	2.189962	-2.773310	-1.245693
C	-2.008852	1.103123	0.188936
C	-1.240760	-1.068243	0.927198
C	3.123025	-3.224336	-0.322656
C	-3.452709	-0.794976	0.073210
C	-3.237163	0.560039	-0.135309
C	-2.468210	-1.615793	0.604952
C	3.652474	3.778109	0.281723
H	3.412039	-0.455136	1.594164
H	0.985534	-1.126526	-1.894883
H	1.533257	3.643124	0.647661
H	2.524074	3.432482	2.088595
H	4.293814	-2.730795	1.407749
H	1.847460	-3.425520	-2.038272
H	-1.825225	2.157893	0.039511
H	-0.462200	-1.690495	1.348466
H	3.513019	-4.231473	-0.394558
H	-4.008097	1.196248	-0.545100
H	-2.641166	-2.669443	0.769407
H	4.588764	3.358107	0.650459
H	3.581447	3.587786	-0.789390
H	3.690122	4.858255	0.428839

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	1.924385
P2	O3	1.649984
P2	C8	1.793681
P2	O4	1.588836
O3	C9	1.363598
O4	C12	1.445387
O5	N7	1.208855
O6	N7	1.208940
N7	C18	1.451244
C8	C10	1.394863
C8	C11	1.393251
C9	C15	1.389037
C9	C16	1.389196
C10	C13	1.386064
C10	H22	1.081591
C11	C14	1.386495
C11	H23	1.082886
C12	H24	1.091631
C12	H25	1.089534
C12	C21	1.506816
C13	C17	1.388548
C13	H26	1.082249
C14	C17	1.387814
C14	H27	1.082066
C15	H28	1.081012
C15	C19	1.381602
C16	C20	1.382131
C16	H29	1.082044
C17	H30	1.082400
C18	C20	1.387706
C18	C19	1.387806
C19	H31	1.080292
C20	H32	1.080341
C21	H35	1.090768
C21	H34	1.090207
C21	H33	1.090416

Solvation input


CPCM Dielectric	-0.02362602Eh
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	-1637.21848108	Eh
Nuclear Repulsion	1961.07267920	Eh
Electronic Energy	-3598.29116028	Eh
One Electron Energy	-6143.81483461	Eh
Two Electron Energy	2545.52367434	Eh
Potential Energy	-3269.31695199	Eh
Kinetic Energy	1632.09847091	Eh
Virial Ratio	2.00313707
Dispersion correction	-0.017359978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.21107	-15.43244	2.77864
y	4.81124	-4.68356	0.12768
z	3.48191	-2.03186	1.45005
μ [Debye]			7.97322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21848108	Eh
Final Single Point Energy	-1637.23584106
CPCM Dielectric	-0.02362602	Eh
Nuclear Repulsion	1961.0726792	Eh
Dispersion correction	-0.017359978	Eh

Report data

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