Prothiofos_CONF78_water

Title:	Prothiofos_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393764
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_CONF78_water
Cl	-1.416388	-1.950086	1.174550
Cl	-5.224640	1.536945	-0.275327
S	3.097921	-0.935948	-0.650861
S	1.288326	0.762382	1.724828
P	1.513974	0.283918	-0.121176
O	0.247680	-0.515593	-0.788520
O	1.665236	1.484167	-1.166202
C	3.361660	-1.911305	0.873550
C	2.308948	-2.963802	1.156270
C	2.123365	-3.974697	0.041249
C	-1.023831	-0.009636	-0.661571
C	2.239418	2.760440	-0.808745
C	-1.909982	-0.596154	0.235313
C	-1.452706	1.047077	-1.449652
C	3.735469	2.696950	-0.639039
C	-3.207996	-0.126023	0.358062
C	-2.746177	1.528241	-1.337513
C	-3.609223	0.941862	-0.426939
H	3.468244	-1.214055	1.703205
H	4.337438	-2.370547	0.705147
H	2.618954	-3.475546	2.071420
H	1.359905	-2.479936	1.388954
H	3.065558	-4.458671	-0.215830
H	1.423777	-4.754397	0.340709
H	1.729054	-3.508702	-0.861210
H	1.967122	3.421029	-1.629558
H	1.754938	3.129093	0.096115
H	-0.782028	1.490419	-2.171734
H	4.026729	2.092471	0.219740
H	4.225169	2.300632	-1.527601
H	4.110046	3.707197	-0.472871
H	-3.889324	-0.587389	1.059329
H	-3.069273	2.351943	-1.958012

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	1.720155
Cl2	C18	1.728202
S3	C8	1.828854
S3	P5	2.068218
S4	P5	1.920306
P5	O7	1.598611
P5	O6	1.639532
O6	C11	1.374354
O7	C12	1.444414
C8	H19	1.088965
C8	C9	1.515217
C8	H20	1.091515
C9	H21	1.093382
C9	C10	1.516450
C9	H22	1.090390
C10	H23	1.089976
C10	H25	1.089525
C10	H24	1.089510
C11	C13	1.390564
C11	C14	1.386235
C12	C15	1.506984
C12	H26	1.088236
C12	H27	1.090595
C13	C16	1.385976
C14	C17	1.384616
C14	H28	1.080631
C15	H29	1.089830
C15	H31	1.090192
C15	H30	1.089227
C16	H32	1.081130
C16	C18	1.384770
C17	C18	1.384859
C17	H33	1.080692

Solvation input


CPCM Dielectric	-0.01669352Eh
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	-2636.99694746	Eh
Nuclear Repulsion	2150.02689449	Eh
Electronic Energy	-4787.02384195	Eh
One Electron Energy	-7912.60625419	Eh
Two Electron Energy	3125.58241224	Eh
Potential Energy	-5268.03231136	Eh
Kinetic Energy	2631.03536390	Eh
Virial Ratio	2.00226587
Dispersion correction	-0.018730837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.96568	-30.86735	1.09833
y	-3.53642	4.04803	0.51162
z	-2.27540	1.56799	-0.70740
μ [Debye]			3.56623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99694746	Eh
Final Single Point Energy	-2637.0156783
CPCM Dielectric	-0.01669352	Eh
Nuclear Repulsion	2150.02689449	Eh
Dispersion correction	-0.018730837	Eh

Report data

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