Prothiofos_CONF77_water

Title:	Prothiofos_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393765
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_CONF77_water
Cl	-0.750735	2.763012	0.723944
Cl	-5.459846	0.285810	0.021370
S	1.659318	-1.957055	-1.106194
S	1.007727	-0.367119	1.845086
P	1.435148	-0.208157	-0.019395
O	0.312042	0.573701	-0.923940
O	2.733231	0.623875	-0.416674
C	2.287537	-3.098864	0.173925
C	3.733577	-2.858437	0.561081
C	4.191273	-3.878790	1.592473
C	-1.028391	0.470181	-0.670088
C	2.983666	1.955299	0.100132
C	-1.662382	1.451801	0.083502
C	-1.770219	-0.570431	-1.203558
C	2.691225	3.001072	-0.945495
C	-3.029747	1.401759	0.299835
C	-3.137784	-0.634880	-0.994874
C	-3.752908	0.351753	-0.242048
H	2.161569	-4.085489	-0.276009
H	1.618077	-3.043120	1.032947
H	4.362807	-2.914114	-0.329110
H	3.847868	-1.850851	0.967166
H	5.238091	-3.724600	1.853897
H	3.606261	-3.803639	2.510354
H	4.090577	-4.898137	1.216565
H	2.402167	2.122698	1.009541
H	4.036756	1.964254	0.377188
H	-1.281673	-1.328837	-1.800793
H	2.984422	3.977387	-0.557279
H	3.259213	2.821823	-1.858885
H	1.632004	3.047991	-1.195979
H	-3.517246	2.171098	0.882311
H	-3.709881	-1.447232	-1.420525

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	1.720622
Cl2	C18	1.728402
S3	C8	1.826771
S3	P5	2.071238
S4	P5	1.919439
P5	O6	1.640387
P5	O7	1.592208
O6	C11	1.368180
O7	C12	1.449999
C8	C9	1.516155
C8	H19	1.091667
C8	H20	1.090506
C9	H22	1.092336
C9	H21	1.091545
C9	C10	1.521307
C10	H25	1.091107
C10	H23	1.089929
C10	H24	1.091051
C11	C13	1.390475
C11	C14	1.384837
C12	H27	1.088962
C12	H26	1.092332
C12	C15	1.507481
C13	C16	1.385277
C14	H28	1.081918
C14	C17	1.384896
C15	H29	1.090810
C15	H30	1.090423
C15	H31	1.089446
C16	C18	1.385320
C16	H32	1.081118
C17	C18	1.385124
C17	H33	1.080921

Solvation input


CPCM Dielectric	-0.01642743Eh
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	-2636.99776395	Eh
Nuclear Repulsion	2128.15829897	Eh
Electronic Energy	-4765.15606292	Eh
One Electron Energy	-7868.74398434	Eh
Two Electron Energy	3103.58792142	Eh
Potential Energy	-5268.01976239	Eh
Kinetic Energy	2631.02199844	Eh
Virial Ratio	2.00227127
Dispersion correction	-0.017961719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.62337	-34.71490	0.90847
y	-14.32253	13.82054	-0.50199
z	0.76697	-1.40495	-0.63798
μ [Debye]			3.09675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99776395	Eh
Final Single Point Energy	-2637.01572567
CPCM Dielectric	-0.01642743	Eh
Nuclear Repulsion	2128.15829897	Eh
Dispersion correction	-0.017961719	Eh

Report data

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