EPN_CONF75_octanol

Title:	EPN_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384331
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_CONF75_octanol
S	2.800347	2.026109	-1.682714
P	1.494776	1.102199	-0.620127
O	0.078887	0.993483	-1.428481
O	0.977292	1.817128	0.715690
O	-4.636538	-2.607694	0.449993
O	-5.214619	-0.755020	1.333316
N	-4.465184	-1.431292	0.668359
C	1.928044	-0.569530	-0.118463
C	-1.036451	0.395532	-0.903941
C	1.289241	-1.171702	0.967314
C	2.892673	-1.275470	-0.833531
C	1.901157	2.246073	1.738649
C	1.615481	-2.470566	1.325046
C	3.214005	-2.573630	-0.469721
C	-1.931817	1.152046	-0.160043
C	-1.269474	-0.949191	-1.158406
C	2.575642	-3.171624	0.608087
C	-3.286405	-0.795447	0.107897
C	-3.068027	0.553361	0.349382
C	-2.404140	-1.552628	-0.648905
C	2.070174	3.742638	1.699218
H	0.540552	-0.640271	1.540644
H	3.398748	-0.809297	-1.669371
H	1.469726	1.921895	2.685461
H	2.863632	1.739620	1.628222
H	1.119816	-2.934084	2.167801
H	3.967826	-3.116057	-1.024906
H	-1.750642	2.203797	0.013484
H	-0.570252	-1.522002	-1.752746
H	2.830883	-4.184051	0.893653
H	-3.763871	1.141735	0.929602
H	-2.582074	-2.600781	-0.841194
H	2.539738	4.068165	0.771098
H	1.112388	4.253342	1.804455
H	2.707556	4.054851	2.527491

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	1.920213
P2	C8	1.798351
P2	O3	1.634013
P2	O4	1.601037
O3	C9	1.369915
O4	C12	1.443595
O5	N7	1.208705
O6	N7	1.208786
N7	C18	1.451873
C8	C11	1.392904
C8	C10	1.396278
C9	C15	1.388300
C9	C16	1.388284
C10	C13	1.386165
C10	H22	1.082433
C11	H23	1.082616
C11	C14	1.385941
C12	C21	1.506595
C12	H24	1.089806
C12	H25	1.093182
C13	H26	1.082021
C13	C17	1.388316
C14	C17	1.388083
C14	H27	1.081991
C15	C19	1.381633
C15	H28	1.081257
C16	H29	1.081787
C16	C20	1.382460
C17	H30	1.082453
C18	C20	1.387250
C18	C19	1.387547
C19	H31	1.080295
C20	H32	1.080398
C21	H35	1.090765
C21	H33	1.089892
C21	H34	1.090526

Solvation input


CPCM Dielectric	-0.02621861Eh
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	-1637.21763015	Eh
Nuclear Repulsion	1983.80714222	Eh
Electronic Energy	-3621.02477237	Eh
One Electron Energy	-6188.68816101	Eh
Two Electron Energy	2567.66338864	Eh
Potential Energy	-3269.31209483	Eh
Kinetic Energy	1632.09446468	Eh
Virial Ratio	2.00313901
Dispersion correction	-0.018541137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.42591	-9.91272	1.51319
y	2.43033	-3.07439	-0.64406
z	9.95832	-8.64710	1.31122
μ [Debye]			5.34615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21763015	Eh
Final Single Point Energy	-1637.23617128
CPCM Dielectric	-0.02621861	Eh
Nuclear Repulsion	1983.80714222	Eh
Dispersion correction	-0.018541137	Eh

Report data

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