Prothiofos_CONF337_water

Title:	Prothiofos_CONF337_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393876
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_CONF337_water
Cl	-1.135660	0.869883	-2.696881
Cl	-4.991235	-1.520717	0.171937
S	1.916245	-1.141766	1.075399
S	1.443118	1.797537	2.450236
P	1.572032	0.874040	0.771140
O	0.273023	1.018822	-0.206802
O	2.607759	1.421801	-0.308163
C	2.428955	-1.792050	-0.563047
C	1.326704	-1.955519	-1.591753
C	0.175752	-2.839631	-1.144012
C	-0.938579	0.421298	-0.044212
C	3.856619	2.043797	0.073498
C	-1.722712	0.284580	-1.187309
C	-1.427604	-0.040482	1.169252
C	4.844840	1.070120	0.665542
C	-2.970088	-0.311454	-1.129579
C	-2.673407	-0.643061	1.238689
C	-3.433337	-0.775998	0.090063
H	2.858236	-2.762312	-0.303871
H	3.244203	-1.174461	-0.936864
H	0.963189	-0.978089	-1.909770
H	1.800083	-2.395250	-2.474149
H	0.527652	-3.838042	-0.877928
H	-0.342419	-2.429855	-0.276243
H	-0.558704	-2.948848	-1.941985
H	4.236939	2.469803	-0.852485
H	3.649430	2.863738	0.762814
H	-0.855267	0.071397	2.079676
H	5.029529	0.226693	0.000262
H	5.791841	1.588745	0.817700
H	4.520661	0.689616	1.634168
H	-3.565377	-0.409561	-2.026766
H	-3.039992	-0.997727	2.191608

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	1.722213
Cl2	C18	1.728686
S3	P5	2.067494
S3	C8	1.835823
S4	P5	1.920632
P5	O7	1.593006
P5	O6	1.632408
O6	C11	1.360680
O7	C12	1.446442
C8	H19	1.092183
C8	H20	1.088937
C8	C9	1.516547
C9	H21	1.090251
C9	H22	1.093652
C9	C10	1.518821
C10	H23	1.091540
C10	H24	1.090615
C10	H25	1.090007
C11	C14	1.387401
C11	C13	1.392920
C12	C15	1.508358
C12	H26	1.087920
C12	H27	1.091049
C13	C16	1.383668
C14	H28	1.081184
C14	C17	1.385622
C15	H30	1.090383
C15	H31	1.090005
C15	H29	1.089989
C16	H32	1.081175
C16	C18	1.384893
C17	C18	1.383657
C17	H33	1.080846

Solvation input


CPCM Dielectric	-0.01878677Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2636.99682632	Eh
Nuclear Repulsion	2169.94958719	Eh
Electronic Energy	-4806.94641351	Eh
One Electron Energy	-7951.59485907	Eh
Two Electron Energy	3144.64844557	Eh
Potential Energy	-5268.00370685	Eh
Kinetic Energy	2631.00688052	Eh
Virial Ratio	2.00227667
Dispersion correction	-0.020820417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.42383	-27.80833	1.61549
y	-9.27818	8.11309	-1.16510
z	-1.44847	0.38114	-1.06733
μ [Debye]			5.74382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99682632	Eh
Final Single Point Energy	-2637.01764674
CPCM Dielectric	-0.01878677	Eh
Nuclear Repulsion	2169.94958719	Eh
Dispersion correction	-0.020820417	Eh

Report data

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