Prothiofos_CONF741_octanol

Title:	Prothiofos_CONF741_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393987
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_CONF741_octanol
Cl	-1.954462	-2.324526	0.088671
Cl	-4.885122	1.939143	-1.348998
S	2.576372	-1.534321	1.191725
S	2.016404	1.543570	2.130749
P	1.472595	0.176251	0.895870
O	-0.058589	-0.368897	1.041305
O	1.462567	0.545791	-0.656148
C	2.001599	-2.684060	-0.120495
C	2.774087	-2.589661	-1.423452
C	4.253027	-2.912013	-1.294704
C	-1.152339	0.221312	0.478622
C	2.452157	1.430801	-1.229888
C	-2.147220	-0.615942	-0.015947
C	-1.329702	1.595351	0.415721
C	1.873916	2.806415	-1.443677
C	-3.300931	-0.094446	-0.576833
C	-2.474649	2.129633	-0.150186
C	-3.450408	1.280408	-0.644352
H	0.933044	-2.539673	-0.271729
H	2.122952	-3.671248	0.330093
H	2.305665	-3.299157	-2.112028
H	2.640170	-1.602256	-1.868344
H	4.771842	-2.194324	-0.657293
H	4.409668	-3.906947	-0.873323
H	4.738775	-2.888898	-2.270916
H	3.339237	1.473627	-0.594486
H	2.743662	0.972530	-2.173868
H	-0.582295	2.264055	0.822484
H	1.607873	3.282583	-0.500241
H	2.621327	3.432457	-1.933195
H	0.992309	2.776761	-2.084201
H	-4.065525	-0.757505	-0.957879
H	-2.598167	3.202692	-0.195162

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	1.722603
Cl2	C18	1.728833
S3	C8	1.836896
S3	P5	2.057161
S4	P5	1.920993
P5	O7	1.595437
P5	O6	1.631828
O6	C11	1.364276
O7	C12	1.446274
C8	H20	1.091923
C8	C9	1.517678
C8	H19	1.088820
C9	H22	1.091252
C9	C10	1.519128
C9	H21	1.094048
C10	H24	1.091784
C10	H25	1.090631
C10	H23	1.091118
C11	C13	1.391180
C11	C14	1.386866
C12	H26	1.092008
C12	C15	1.507442
C12	H27	1.089076
C13	C16	1.384774
C14	H28	1.082238
C14	C17	1.384417
C15	H29	1.089764
C15	H30	1.090954
C15	H31	1.090129
C16	H32	1.081410
C16	C18	1.384603
C17	H33	1.081081
C17	C18	1.384734

Solvation input


CPCM Dielectric	-0.01616466Eh
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	-2637.01029121	Eh
Nuclear Repulsion	2128.34073820	Eh
Electronic Energy	-4765.35102941	Eh
One Electron Energy	-7868.04288972	Eh
Two Electron Energy	3102.69186031	Eh
Potential Energy	-5268.00654354	Eh
Kinetic Energy	2630.99625233	Eh
Virial Ratio	2.00228584
Dispersion correction	-0.018727695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.33836	-31.82908	0.50928
y	-2.82679	2.45160	-0.37519
z	-13.83828	11.72634	-2.11194
μ [Debye]			5.60374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01029121	Eh
Final Single Point Energy	-2637.02901891
CPCM Dielectric	-0.01616466	Eh
Nuclear Repulsion	2128.3407382	Eh
Dispersion correction	-0.018727695	Eh

Report data

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