Prothiofos_CONF135_octanol

Title:	Prothiofos_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394263
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF135_octanol
Cl	-1.722456	-1.902040	-1.363930
Cl	-5.458791	1.396925	0.642094
S	2.673600	-0.872122	-0.942351
S	0.872519	-0.099581	1.887729
P	1.338516	0.332631	0.074988
O	0.073304	0.342297	-0.963159
O	1.928220	1.788903	-0.209507
C	2.132772	-2.542099	-0.397119
C	2.931431	-3.076823	0.775238
C	4.409410	-3.259149	0.478194
C	-1.200794	0.613071	-0.557149
C	2.780633	2.491546	0.718739
C	-2.167235	-0.374096	-0.706173
C	-1.559910	1.843175	-0.030773
C	4.187225	1.948280	0.742049
C	-3.484380	-0.139992	-0.346533
C	-2.870391	2.090806	0.339289
C	-3.820444	1.095263	0.180709
H	2.257154	-3.171956	-1.279408
H	1.065892	-2.513922	-0.178220
H	2.792635	-2.424214	1.639150
H	2.489299	-4.041063	1.042712
H	4.921373	-3.717123	1.325034
H	4.565318	-3.903794	-0.388898
H	4.903574	-2.306985	0.278209
H	2.767798	3.523238	0.371032
H	2.329667	2.466305	1.712780
H	-0.817712	2.622482	0.080399
H	4.236323	0.944477	1.163980
H	4.628322	1.930499	-0.254780
H	4.802020	2.597598	1.366608
H	-4.228688	-0.914297	-0.470318
H	-3.140924	3.053789	0.748528

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.721942
Cl2	C18	1.728600
S3	C8	1.838096
S3	P5	2.066121
S4	P5	1.920935
P5	O6	1.636644
P5	O7	1.596689
O6	C11	1.364364
O7	C12	1.442898
C8	C9	1.515984
C8	H19	1.091157
C8	H20	1.089469
C9	H21	1.091562
C9	H22	1.093975
C9	C10	1.518519
C10	H24	1.091661
C10	H25	1.091242
C10	H23	1.090406
C11	C14	1.385349
C11	C13	1.389502
C12	C15	1.508039
C12	H26	1.088785
C12	H27	1.091845
C13	C16	1.385286
C14	H28	1.081913
C14	C17	1.384062
C15	H29	1.089980
C15	H31	1.090716
C15	H30	1.090207
C16	H32	1.081141
C16	C18	1.384478
C17	C18	1.385227
C17	H33	1.080741

Solvation input


CPCM Dielectric	-0.01499024Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2637.01040223	Eh
Nuclear Repulsion	2121.30420171	Eh
Electronic Energy	-4758.31460394	Eh
One Electron Energy	-7854.85601706	Eh
Two Electron Energy	3096.54141311	Eh
Potential Energy	-5268.03269084	Eh
Kinetic Energy	2631.02228861	Eh
Virial Ratio	2.00227596
Dispersion correction	-0.018021119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.39710	-39.23233	1.16477
y	-4.98360	5.41828	0.43468
z	7.27246	-7.27203	0.00043
μ [Debye]			3.16006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01040223	Eh
Final Single Point Energy	-2637.02842335
CPCM Dielectric	-0.01499024	Eh
Nuclear Repulsion	2121.30420171	Eh
Dispersion correction	-0.018021119	Eh

Report data

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