Prothiofos_CONF486_water

Title:	Prothiofos_CONF486_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393824
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_CONF486_water
Cl	-1.147127	2.848892	-0.356094
Cl	-5.029712	-0.756312	0.520297
S	2.612594	-1.536283	-0.798248
S	1.449884	0.230654	1.911004
P	1.813316	0.192620	0.025588
O	0.503923	0.515572	-0.914285
O	2.822997	1.269143	-0.571620
C	2.789985	-2.636072	0.657759
C	1.545403	-3.436637	0.986826
C	1.110613	-4.381035	-0.120098
C	-0.769648	0.187572	-0.546865
C	2.738485	2.665174	-0.183884
C	-1.669489	1.210678	-0.270850
C	-1.194262	-1.129474	-0.481227
C	3.896844	3.018201	0.710669
C	-2.986705	0.928317	0.051354
C	-2.504130	-1.428912	-0.146830
C	-3.388270	-0.395508	0.115804
H	3.123702	-2.034579	1.501650
H	3.615721	-3.293043	0.379211
H	1.773735	-4.011534	1.888402
H	0.732882	-2.758175	1.254738
H	1.904617	-5.086386	-0.372205
H	0.237714	-4.958787	0.184271
H	0.843436	-3.844758	-1.032568
H	2.760656	3.232674	-1.112603
H	1.789184	2.873159	0.311752
H	-0.506643	-1.932357	-0.711857
H	3.857063	4.083764	0.940795
H	3.852777	2.468033	1.651060
H	4.852868	2.814792	0.227161
H	-3.680950	1.731172	0.256281
H	-2.825182	-2.459924	-0.101079

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	1.721590
Cl2	C18	1.728620
S3	C8	1.833292
S3	P5	2.075249
S4	P5	1.920501
P5	O7	1.592173
P5	O6	1.643828
O6	C11	1.365491
O7	C12	1.451339
C8	H19	1.088721
C8	C9	1.515973
C8	H20	1.091348
C9	H21	1.093381
C9	C10	1.518621
C9	H22	1.091915
C10	H24	1.090133
C10	H25	1.091594
C10	H23	1.091568
C11	C13	1.390196
C11	C14	1.385358
C12	H27	1.090910
C12	H26	1.088608
C12	C15	1.505539
C13	C16	1.385136
C14	H28	1.081957
C14	C17	1.384644
C15	H29	1.090855
C15	H30	1.090395
C15	H31	1.090476
C16	C18	1.384890
C16	H32	1.080994
C17	H33	1.080811
C17	C18	1.385137

Solvation input


CPCM Dielectric	-0.01707349Eh
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	-2636.99573392	Eh
Nuclear Repulsion	2139.12882264	Eh
Electronic Energy	-4776.12455656	Eh
One Electron Energy	-7890.33358605	Eh
Two Electron Energy	3114.20902949	Eh
Potential Energy	-5268.01291753	Eh
Kinetic Energy	2631.01718361	Eh
Virial Ratio	2.00227233
Dispersion correction	-0.018827446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.40155	-25.79414	0.60741
y	-14.93649	14.16382	-0.77266
z	3.63848	-3.80062	-0.16214
μ [Debye]			2.53193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99573392	Eh
Final Single Point Energy	-2637.01456136
CPCM Dielectric	-0.01707349	Eh
Nuclear Repulsion	2139.12882264	Eh
Dispersion correction	-0.018827446	Eh

Report data

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