EPN_CONF8_octanol

Title:	EPN_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384330
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_CONF8_octanol
S	1.283500	1.892393	-1.593221
P	1.283049	0.430427	-0.340891
O	0.169390	-0.742927	-0.584517
O	0.912841	0.809494	1.171410
O	-5.764944	-0.653771	1.265372
O	-5.907550	0.615518	-0.441813
N	-5.277107	-0.080126	0.319658
C	2.765604	-0.576454	-0.276177
C	-1.164865	-0.537533	-0.363013
C	2.893256	-1.540851	0.724976
C	3.786273	-0.391107	-1.201811
C	1.262455	2.073674	1.764978
C	4.041826	-2.311188	0.792797
C	4.933263	-1.168547	-1.129061
C	-1.742107	-1.124055	0.755320
C	-1.926405	0.200299	-1.259238
C	5.061265	-2.126076	-0.133439
C	-3.853395	-0.237271	0.084435
C	-3.097912	-0.983601	0.978323
C	-3.281445	0.355630	-1.031808
C	2.739357	2.188446	2.051159
H	2.108333	-1.693437	1.455159
H	3.688514	0.359814	-1.975618
H	0.924694	2.883497	1.115036
H	0.681236	2.118524	2.684918
H	4.142723	-3.056662	1.570665
H	5.726437	-1.023709	-1.850556
H	-1.134911	-1.699031	1.441784
H	-1.473080	0.638533	-2.137374
H	5.957881	-2.729566	-0.075651
H	-3.545666	-1.446771	1.845768
H	-3.873544	0.929011	-1.730277
H	2.927104	3.127533	2.573416
H	3.092513	1.375924	2.686532
H	3.334303	2.199161	1.136512

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	1.925013
P2	C8	1.793312
P2	O4	1.602436
P2	O3	1.635955
O3	C9	1.368023
O4	C12	1.439689
O5	N7	1.208896
O6	N7	1.208808
N7	C18	1.451544
C8	C11	1.390294
C8	C10	1.395946
C9	C15	1.388483
C9	C16	1.388365
C10	C13	1.384641
C10	H22	1.082845
C11	H23	1.082689
C11	C14	1.387549
C12	C21	1.508745
C12	H24	1.091934
C12	H25	1.089090
C13	H26	1.082123
C13	C17	1.389761
C14	H27	1.081970
C14	C17	1.387267
C15	C19	1.381182
C15	H28	1.081904
C16	H29	1.081053
C16	C20	1.382746
C17	H30	1.082340
C18	C19	1.388092
C18	C20	1.387320
C19	H31	1.080496
C20	H32	1.080373
C21	H35	1.091171
C21	H33	1.090819
C21	H34	1.090234

Solvation input


CPCM Dielectric	-0.02353675Eh
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	-1637.21869705	Eh
Nuclear Repulsion	1949.35395511	Eh
Electronic Energy	-3586.57265216	Eh
One Electron Energy	-6120.39337766	Eh
Two Electron Energy	2533.82072550	Eh
Potential Energy	-3269.31805063	Eh
Kinetic Energy	1632.09935358	Eh
Virial Ratio	2.00313666
Dispersion correction	-0.017256898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.43508	-16.26963	3.16545
y	1.37832	-2.22410	-0.84578
z	8.75082	-7.54109	1.20972
μ [Debye]			8.87771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21869705	Eh
Final Single Point Energy	-1637.23595395
CPCM Dielectric	-0.02353675	Eh
Nuclear Repulsion	1949.35395511	Eh
Dispersion correction	-0.017256898	Eh

Report data

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