Ethion_CONF282_octanol

Title:	Ethion_CONF282_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384130
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H22O4P2S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Ethion_CONF282_octanol
S	-0.922871	0.953588	1.170217
S	0.945044	-1.478943	1.051736
S	-3.093575	-1.666878	1.018079
S	2.919673	1.259840	1.468811
P	-2.295520	-0.187032	0.080128
P	2.341265	-0.130241	0.267557
O	-3.278272	0.962883	-0.440412
O	-1.499932	-0.533403	-1.255668
O	3.439853	-1.162442	-0.265740
O	1.688283	0.333685	-1.108992
C	-0.052707	-0.357121	2.066013
C	-4.250891	1.583838	0.425178
C	-1.809129	-1.684886	-2.066017
C	4.413714	-1.741424	0.630152
C	1.847254	1.661645	-1.651387
C	-5.409375	2.053416	-0.415035
C	-3.099416	-1.520362	-2.829892
C	5.755117	-1.076451	0.456336
C	0.788482	1.873716	-2.701407
H	0.579344	0.145457	2.797989
H	-0.767072	-0.981701	2.603513
H	-4.586768	0.871389	1.182326
H	-3.773331	2.421287	0.937755
H	-0.961596	-1.776272	-2.743449
H	-1.831556	-2.575226	-1.434768
H	4.075767	-1.669831	1.667108
H	4.459871	-2.799376	0.373590
H	1.752788	2.398676	-0.852616
H	2.848682	1.751425	-2.076986
H	-5.091589	2.763564	-1.178990
H	-5.914496	1.218366	-0.900753
H	-6.133546	2.556764	0.226200
H	-3.092943	-0.615993	-3.438277
H	-3.226397	-2.372411	-3.498445
H	-3.966315	-1.490922	-2.168976
H	6.102181	-1.141640	-0.575102
H	5.722405	-0.027122	0.748703
H	6.488817	-1.578536	1.088211
H	0.927620	2.860106	-3.144775
H	0.855101	1.136859	-3.501851
H	-0.213282	1.839487	-2.274393

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	P5	2.091285
S1	C11	1.810413
S2	C11	1.811836
S2	P6	2.093649
S3	P5	1.925250
S4	P6	1.926108
P5	O7	1.599709
P5	O8	1.592885
P6	O9	1.598981
P6	O10	1.592639
O7	C12	1.442504
O8	C13	1.441590
O9	C14	1.444385
O10	C15	1.443240
C11	H20	1.089891
C11	H21	1.090561
C12	H23	1.091842
C12	H22	1.092552
C12	C16	1.506169
C13	H25	1.091643
C13	C17	1.508447
C13	H24	1.088842
C14	H26	1.092983
C14	H27	1.089595
C14	C18	1.507237
C15	H28	1.090951
C15	H29	1.091812
C15	C19	1.506159
C16	H32	1.090397
C16	H30	1.090379
C16	H31	1.090127
C17	H33	1.089981
C17	H35	1.090500
C17	H34	1.090447
C18	H37	1.089789
C18	H36	1.090214
C18	H38	1.090720
C19	H41	1.089515
C19	H39	1.090367
C19	H40	1.090003

Solvation input


CPCM Dielectric	-0.02079795Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2932.92866104	Eh
Nuclear Repulsion	2736.52110722	Eh
Electronic Energy	-5669.44976827	Eh
One Electron Energy	-9496.51744640	Eh
Two Electron Energy	3827.06767813	Eh
Potential Energy	-5858.69330581	Eh
Kinetic Energy	2925.76464477	Eh
Virial Ratio	2.00244860
Dispersion correction	-0.022245737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.17739	4.11709	-0.06030
y	4.70182	-4.47564	0.22618
z	-16.79189	15.91720	-0.87468
μ [Debye]			2.30151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92866104	Eh
Final Single Point Energy	-2932.95090678
CPCM Dielectric	-0.02079795	Eh
Nuclear Repulsion	2736.52110722	Eh
Dispersion correction	-0.022245737	Eh

Report data

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