EPN_CONF19_octanol

Title:	EPN_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384355
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_CONF19_octanol
S	0.945645	1.825183	-1.790181
P	1.521558	0.987977	-0.156960
O	0.345966	0.890265	0.998462
O	2.656841	1.716562	0.686289
O	-5.502585	-0.549059	-0.558698
O	-4.819073	-2.457663	0.103888
N	-4.649650	-1.280167	-0.111895
C	2.131862	-0.695266	-0.273139
C	-0.877635	0.358083	0.712015
C	2.898549	-1.242113	0.757806
C	1.772834	-1.478393	-1.366329
C	2.804827	3.149658	0.746697
C	3.311249	-2.561964	0.678895
C	2.180775	-2.802701	-1.432092
C	-1.109263	-0.987860	0.966320
C	-1.878681	1.171417	0.195718
C	2.951332	-3.343375	-0.412609
C	-3.345787	-0.712539	0.178465
C	-2.352902	-1.529475	0.700665
C	-3.123745	0.634745	-0.070363
C	1.722129	3.820575	1.555217
H	3.181155	-0.651129	1.619450
H	1.177221	-1.057138	-2.166746
H	3.781234	3.302450	1.203405
H	2.842766	3.548839	-0.268896
H	3.915164	-2.981902	1.473054
H	1.895730	-3.410095	-2.281185
H	-0.324543	-1.608375	1.378686
H	-1.690067	2.219622	0.010448
H	3.274380	-4.374920	-0.467033
H	-2.531876	-2.576017	0.900569
H	-3.900807	1.268424	-0.472455
H	1.975928	4.875520	1.667583
H	0.749004	3.770157	1.066683
H	1.637742	3.390779	2.553514

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	1.923539
P2	C8	1.794234
P2	O4	1.590840
P2	O3	1.651231
O3	C9	1.364723
O4	C12	1.441982
O5	N7	1.208987
O6	N7	1.209034
N7	C18	1.451402
C8	C10	1.396316
C8	C11	1.391852
C9	C16	1.389305
C9	C15	1.389203
C10	C13	1.385119
C10	H22	1.082386
C11	C14	1.387275
C11	H23	1.082995
C12	C21	1.508665
C12	H25	1.091886
C12	H24	1.088714
C13	C17	1.389793
C13	H26	1.082474
C14	C17	1.387599
C14	H27	1.082191
C15	C19	1.382229
C15	H28	1.082067
C16	H29	1.081034
C16	C20	1.381666
C17	H30	1.082316
C18	C19	1.387767
C18	C20	1.387945
C19	H31	1.080390
C20	H32	1.080302
C21	H33	1.090848
C21	H35	1.090157
C21	H34	1.090037

Solvation input


CPCM Dielectric	-0.02359604Eh
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	-1637.21889416	Eh
Nuclear Repulsion	1975.14891449	Eh
Electronic Energy	-3612.36780865	Eh
One Electron Energy	-6171.98189014	Eh
Two Electron Energy	2559.61408150	Eh
Potential Energy	-3269.31003027	Eh
Kinetic Energy	1632.09113611	Eh
Virial Ratio	2.00314183
Dispersion correction	-0.017885799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.60938	-10.89392	2.71545
y	4.57182	-4.49538	0.07645
z	6.14101	-4.72708	1.41393
μ [Debye]			7.78419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21889416	Eh
Final Single Point Energy	-1637.23677995
CPCM Dielectric	-0.02359604	Eh
Nuclear Repulsion	1975.14891449	Eh
Dispersion correction	-0.017885799	Eh

Report data

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