Prothiofos_CONF99_water

Title:	Prothiofos_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393756
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_CONF99_water
Cl	-0.427721	1.464423	-2.182796
Cl	-4.822535	-1.102488	-0.463272
S	1.908547	-0.779992	-0.825514
S	1.827379	-0.497404	2.591727
P	1.760447	0.392104	0.892151
O	0.413972	1.284590	0.602395
O	2.850938	1.542411	0.778198
C	2.217935	-2.476663	-0.201180
C	1.067229	-3.419319	-0.503837
C	-0.240848	-3.050882	0.173538
C	-0.804016	0.709133	0.374515
C	3.061878	2.358571	-0.399873
C	-1.324578	0.724240	-0.914500
C	-1.540929	0.154121	1.407534
C	2.428325	3.717752	-0.248638
C	-2.564998	0.169128	-1.181145
C	-2.782605	-0.405199	1.156454
C	-3.276804	-0.400473	-0.137521
H	2.415469	-2.418264	0.869152
H	3.133373	-2.804353	-0.692076
H	0.923534	-3.496198	-1.583915
H	1.391360	-4.409395	-0.170914
H	-0.109878	-2.912878	1.247826
H	-0.657887	-2.129684	-0.233507
H	-0.983601	-3.835240	0.026789
H	4.142968	2.442292	-0.496440
H	2.694898	1.850287	-1.294264
H	-1.146973	0.162625	2.414382
H	2.721132	4.332897	-1.099902
H	1.341013	3.668746	-0.233643
H	2.770770	4.219456	0.656127
H	-2.963758	0.182691	-2.185970
H	-3.352136	-0.838614	1.966393

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	1.720697
Cl2	C18	1.728648
S3	C8	1.834177
S3	P5	2.084734
S4	P5	1.919443
P5	O7	1.589139
P5	O6	1.641184
O6	C11	1.366226
O7	C12	1.448608
C8	H20	1.089214
C8	C9	1.518001
C8	H19	1.089973
C9	H21	1.092304
C9	H22	1.093686
C9	C10	1.518436
C10	H23	1.091005
C10	H25	1.090154
C10	H24	1.090052
C11	C14	1.384994
C11	C13	1.390242
C12	C15	1.507194
C12	H26	1.088618
C12	H27	1.092228
C13	C16	1.384879
C14	H28	1.081211
C14	C17	1.384789
C15	H31	1.089759
C15	H30	1.088519
C15	H29	1.090316
C16	H32	1.081141
C16	C18	1.385736
C17	H33	1.080840
C17	C18	1.385145

Solvation input


CPCM Dielectric	-0.01654202Eh
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	-2636.99425421	Eh
Nuclear Repulsion	2195.65556611	Eh
Electronic Energy	-4832.64982032	Eh
One Electron Energy	-8003.22821700	Eh
Two Electron Energy	3170.57839668	Eh
Potential Energy	-5268.01766748	Eh
Kinetic Energy	2631.02341327	Eh
Virial Ratio	2.00226940
Dispersion correction	-0.020654001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.74036	-16.57796	0.16240
y	-6.37786	6.12404	-0.25383
z	1.78140	-3.04381	-1.26241
μ [Debye]			3.29893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99425421	Eh
Final Single Point Energy	-2637.01490821
CPCM Dielectric	-0.01654202	Eh
Nuclear Repulsion	2195.65556611	Eh
Dispersion correction	-0.020654001	Eh

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