Ethoprophos_CONF633_octanol

Title:	Ethoprophos_CONF633_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383908
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_CONF633_octanol
S	1.370675	-0.477797	0.904669
S	-1.208230	0.806613	-0.957061
P	0.120508	-0.764369	-0.737838
O	-0.839559	-1.929341	-0.214274
O	0.860755	-0.991298	-2.004420
C	2.772643	0.392296	0.104387
C	-2.048370	0.825937	0.673811
C	2.494962	1.828603	-0.299576
C	-2.740495	2.163046	0.885250
C	2.147494	2.741618	0.862162
C	-1.788945	3.334097	1.059649
C	-0.335296	-3.272533	-0.020520
C	-1.359586	-4.251096	-0.532539
H	3.098611	-0.208181	-0.743339
H	3.565251	0.348469	0.853902
H	-1.306265	0.654581	1.455861
H	-2.767683	0.009228	0.692330
H	3.400026	2.192454	-0.794564
H	1.708379	1.860497	-1.056465
H	-3.439113	2.355448	0.067260
H	-3.353792	2.054685	1.783585
H	1.987986	3.764280	0.518508
H	2.950536	2.762308	1.601618
H	1.237775	2.421680	1.371653
H	-1.118981	3.172447	1.905819
H	-2.341798	4.254678	1.249870
H	-1.173199	3.500808	0.174890
H	-0.152399	-3.412256	1.045416
H	0.613005	-3.405727	-0.544844
H	-1.520979	-4.135431	-1.604516
H	-1.003973	-5.266872	-0.354733
H	-2.315806	-4.138115	-0.021124

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	1.833856
S1	P3	2.083955
S2	C7	1.834653
S2	P3	2.069200
P3	O5	1.484484
P3	O4	1.597813
O4	C12	1.447752
C6	C8	1.517653
C6	H15	1.091751
C6	H14	1.088792
C7	C9	1.520396
C7	H16	1.091643
C7	H17	1.088470
C8	H18	1.093865
C8	H19	1.092067
C8	C10	1.517882
C9	C11	1.518955
C9	H20	1.092792
C9	H21	1.093106
C10	H22	1.090586
C10	H23	1.091833
C10	H24	1.090656
C11	H26	1.090550
C11	H25	1.091323
C11	H27	1.090749
C12	H29	1.091756
C12	H28	1.090501
C12	C13	1.506293
C13	H30	1.090211
C13	H31	1.090815
C13	H32	1.090260

Solvation input


CPCM Dielectric	-0.02076905Eh
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	-1604.69082557	Eh
Nuclear Repulsion	1296.62653414	Eh
Electronic Energy	-2901.31735971	Eh
One Electron Energy	-4787.27996071	Eh
Two Electron Energy	1885.96260100	Eh
Potential Energy	-3205.01104715	Eh
Kinetic Energy	1600.32022158	Eh
Virial Ratio	2.00273108
Dispersion correction	-0.014383670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71793	1.42592	-0.29201
y	9.27813	-9.18602	0.09211
z	9.12262	-7.17868	1.94394
μ [Debye]			5.00202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69082557	Eh
Final Single Point Energy	-1604.70520924
CPCM Dielectric	-0.02076905	Eh
Nuclear Repulsion	1296.62653414	Eh
Dispersion correction	-0.014383670	Eh

Report data

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