Prothiofos_CONF310_water

Title:	Prothiofos_CONF310_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393885
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_CONF310_water
Cl	-1.467719	-1.336727	1.856599
Cl	-5.102316	0.354436	-1.711241
S	1.313329	-0.951961	-1.010745
S	2.881770	0.516748	1.661992
P	1.546973	0.653281	0.293009
O	0.084676	0.948263	0.951396
O	1.620186	1.898651	-0.705757
C	2.332602	-2.257776	-0.234617
C	1.658398	-2.992549	0.905356
C	2.557452	-4.101097	1.432382
C	-1.101382	0.812958	0.276674
C	2.779941	2.153903	-1.529262
C	-1.948581	-0.231756	0.630375
C	-1.503301	1.720954	-0.689879
C	3.727550	3.118120	-0.861495
C	-3.184098	-0.379259	0.023358
C	-2.735434	1.583990	-1.307755
C	-3.562334	0.532891	-0.947904
H	3.276885	-1.809782	0.073991
H	2.547883	-2.934136	-1.063876
H	1.430094	-2.290829	1.708534
H	0.708540	-3.407838	0.564643
H	2.067775	-4.647829	2.238195
H	2.806327	-4.819970	0.650226
H	3.493026	-3.700552	1.825507
H	3.279374	1.215445	-1.779631
H	2.384738	2.571366	-2.452974
H	-0.867648	2.554677	-0.951940
H	4.514802	3.384001	-1.567281
H	3.219519	4.036389	-0.568343
H	4.197866	2.682115	0.018274
H	-3.835183	-1.194661	0.306122
H	-3.040832	2.298899	-2.058670

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	1.719248
Cl2	C18	1.728026
S3	P5	2.081145
S3	C8	1.829329
S4	P5	1.916883
P5	O7	1.598074
P5	O6	1.630583
O6	C11	1.371237
O7	C12	1.445111
C8	C9	1.514589
C8	H20	1.091549
C8	H19	1.089774
C9	C10	1.521490
C9	H22	1.091229
C9	H21	1.090701
C10	H25	1.091001
C10	H23	1.089970
C10	H24	1.091094
C11	C14	1.385720
C11	C13	1.390783
C12	C15	1.507843
C12	H26	1.092164
C12	H27	1.087982
C13	C16	1.384460
C14	C17	1.385165
C14	H28	1.080659
C15	H31	1.088711
C15	H30	1.089611
C15	H29	1.090226
C16	C18	1.385074
C16	H32	1.081086
C17	C18	1.384942
C17	H33	1.080850

Solvation input


CPCM Dielectric	-0.01776474Eh
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	-2636.99624451	Eh
Nuclear Repulsion	2138.65451887	Eh
Electronic Energy	-4775.65076338	Eh
One Electron Energy	-7889.47757763	Eh
Two Electron Energy	3113.82681425	Eh
Potential Energy	-5268.01937606	Eh
Kinetic Energy	2631.02313155	Eh
Virial Ratio	2.00227026
Dispersion correction	-0.018209935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.16533	-31.66577	0.49956
y	-5.21427	5.09977	-0.11450
z	-3.59189	1.71266	-1.87923
μ [Debye]			4.95108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99624451	Eh
Final Single Point Energy	-2637.01445444
CPCM Dielectric	-0.01776474	Eh
Nuclear Repulsion	2138.65451887	Eh
Dispersion correction	-0.018209935	Eh

Report data

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