Ethoprophos_CONF754_octanol

Title:	Ethoprophos_CONF754_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383898
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF754_octanol
S	1.558071	-0.093097	1.192270
S	-1.079983	1.616798	0.486222
P	-0.023482	-0.048540	-0.151304
O	-0.895655	-1.299942	0.337364
O	0.324725	-0.041363	-1.597067
C	2.658950	1.195673	0.480193
C	-2.231079	1.862626	-0.920819
C	3.970716	0.611127	-0.012580
C	-3.295433	0.791755	-1.082254
C	3.828011	-0.365003	-1.165239
C	-4.149064	0.567646	0.152900
C	-0.857369	-2.566322	-0.360930
C	0.444442	-3.306182	-0.181380
H	2.829139	1.921183	1.273856
H	2.134812	1.712746	-0.323431
H	-1.639814	1.980619	-1.827954
H	-2.689035	2.830677	-0.706711
H	4.593140	1.456330	-0.321093
H	4.495861	0.137065	0.819872
H	-3.930564	1.110351	-1.914008
H	-2.837413	-0.146726	-1.402477
H	3.333646	0.095794	-2.021367
H	3.250516	-1.245590	-0.880199
H	4.807069	-0.711637	-1.496943
H	-4.960491	-0.129351	-0.059167
H	-4.598717	1.500155	0.499996
H	-3.568690	0.152812	0.977277
H	-1.074862	-2.406961	-1.418206
H	-1.683633	-3.133835	0.065077
H	0.685950	-3.451565	0.871436
H	0.349632	-4.291411	-0.640362
H	1.279742	-2.799832	-0.665833

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	C6	1.838455
S1	P3	2.075689
S2	C7	1.834453
S2	P3	2.072676
P3	O5	1.487121
P3	O4	1.601714
O4	C12	1.446651
C6	C8	1.518305
C6	H14	1.088683
C6	H15	1.089907
C7	H17	1.092103
C7	C9	1.518445
C7	H16	1.089225
C8	H19	1.092469
C8	H18	1.094057
C8	C10	1.517174
C9	C11	1.518063
C9	H20	1.093942
C9	H21	1.092278
C10	H24	1.090292
C10	H23	1.090955
C10	H22	1.090727
C11	H26	1.091896
C11	H25	1.090500
C11	H27	1.090192
C12	H28	1.091115
C12	H29	1.089158
C12	C13	1.508092
C13	H32	1.090326
C13	H30	1.089901
C13	H31	1.091022

Solvation input


CPCM Dielectric	-0.01948242Eh
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	-1604.68971209	Eh
Nuclear Repulsion	1303.54634585	Eh
Electronic Energy	-2908.23605794	Eh
One Electron Energy	-4801.53447315	Eh
Two Electron Energy	1893.29841521	Eh
Potential Energy	-3205.01019943	Eh
Kinetic Energy	1600.32048734	Eh
Virial Ratio	2.00273022
Dispersion correction	-0.014729296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01815	-0.23742	-0.25557
y	-5.51674	5.43901	-0.07773
z	-7.32253	7.34585	0.02331
μ [Debye]			0.68157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68971209	Eh
Final Single Point Energy	-1604.70444139
CPCM Dielectric	-0.01948242	Eh
Nuclear Repulsion	1303.54634585	Eh
Dispersion correction	-0.014729296	Eh

Report data

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