Prothiofos_CONF36_octanol

Title:	Prothiofos_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394156
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_CONF36_octanol
Cl	-0.599782	1.661869	-2.127079
Cl	-5.437389	0.027353	-0.451071
S	1.209930	-1.111787	-0.911941
S	1.233386	-1.025489	2.496548
P	1.363435	-0.029949	0.862239
O	0.215489	1.111889	0.609240
O	2.659559	0.886449	0.824628
C	1.994122	-2.689543	-0.423988
C	3.500623	-2.613298	-0.256351
C	4.073905	-3.971421	0.122931
C	-1.097655	0.820131	0.382039
C	3.046535	1.706020	-0.303615
C	-1.624833	1.055888	-0.883257
C	-1.921234	0.346975	1.390264
C	2.748901	3.161995	-0.047151
C	-2.963097	0.820100	-1.147715
C	-3.260080	0.099032	1.138189
C	-3.767221	0.334006	-0.129342
H	1.725890	-3.371284	-1.233842
H	1.499444	-3.046334	0.480592
H	3.954805	-2.258972	-1.184239
H	3.754327	-1.884606	0.516821
H	5.157031	-3.917619	0.237230
H	3.660390	-4.327369	1.068192
H	3.860125	-4.723805	-0.638364
H	4.116679	1.542174	-0.425148
H	2.560088	1.359450	-1.217672
H	-1.520097	0.182279	2.381165
H	1.679637	3.360267	0.013332
H	3.223447	3.513362	0.869133
H	3.148672	3.750204	-0.873969
H	-3.364789	1.009792	-2.133599
H	-3.896528	-0.270885	1.930054

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	1.721928
Cl2	C18	1.728296
S3	P5	2.083663
S3	C8	1.828215
S4	P5	1.918066
P5	O6	1.638775
P5	O7	1.587809
O6	C11	1.364218
O7	C12	1.447197
C8	C9	1.517716
C8	H19	1.092054
C8	H20	1.090995
C9	H22	1.092315
C9	C10	1.522171
C9	H21	1.092156
C10	H23	1.090468
C10	H24	1.091427
C10	H25	1.091491
C11	C13	1.390853
C11	C14	1.385163
C12	C15	1.508053
C12	H27	1.091898
C12	H26	1.089415
C13	C16	1.384372
C14	C17	1.384748
C14	H28	1.081629
C15	H29	1.089172
C15	H30	1.090059
C15	H31	1.090612
C16	C18	1.385636
C16	H32	1.081345
C17	C18	1.385294
C17	H33	1.081182

Solvation input


CPCM Dielectric	-0.01471744Eh
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	-2637.01143085	Eh
Nuclear Repulsion	2138.60906796	Eh
Electronic Energy	-4775.62049880	Eh
One Electron Energy	-7889.13755793	Eh
Two Electron Energy	3113.51705912	Eh
Potential Energy	-5268.01519444	Eh
Kinetic Energy	2631.00376359	Eh
Virial Ratio	2.00228341
Dispersion correction	-0.018036377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.85852	-34.08473	0.77379
y	-10.73403	10.69795	-0.03608
z	2.25772	-3.48555	-1.22783
μ [Debye]			3.69010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01143085	Eh
Final Single Point Energy	-2637.02946722
CPCM Dielectric	-0.01471744	Eh
Nuclear Repulsion	2138.60906796	Eh
Dispersion correction	-0.018036377	Eh

Report data

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