Prothiofos_CONF615_octanol

Title:	Prothiofos_CONF615_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394034
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_CONF615_octanol
Cl	-0.629541	1.942813	-2.188442
Cl	-5.136505	1.790151	0.717937
S	2.744040	-1.221058	-1.201758
S	1.196250	-1.193363	1.862471
P	1.337665	-0.440457	0.097460
O	-0.011009	-0.593709	-0.825439
O	1.639331	1.119082	-0.010582
C	2.934478	-2.934696	-0.574291
C	4.069050	-3.067798	0.423187
C	4.202868	-4.500059	0.916837
C	-1.197404	-0.032891	-0.438116
C	1.824319	1.992577	1.122695
C	-1.610934	1.167111	-1.007206
C	-2.017392	-0.672388	0.478543
C	0.518591	2.593060	1.573626
C	-2.825266	1.733132	-0.653884
C	-3.234287	-0.119392	0.839264
C	-3.621315	1.084841	0.275309
H	3.120763	-3.533403	-1.467076
H	1.984432	-3.268579	-0.156882
H	5.002186	-2.745591	-0.044518
H	3.889705	-2.400512	1.267707
H	4.395832	-5.192972	0.096714
H	5.028081	-4.589529	1.623438
H	3.296650	-4.832151	1.426178
H	2.309087	1.447901	1.934354
H	2.512397	2.761895	0.775655
H	-1.709706	-1.618361	0.901308
H	-0.177752	1.832524	1.927354
H	0.711777	3.275955	2.401610
H	0.042102	3.162767	0.776559
H	-3.139764	2.665639	-1.101048
H	-3.867986	-0.628600	1.551727

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	1.720513
Cl2	C18	1.728925
S3	P5	2.067655
S3	C8	1.834812
S4	P5	1.924092
P5	O7	1.592117
P5	O6	1.641387
O6	C11	1.368236
O7	C12	1.442751
C8	C9	1.516553
C8	H19	1.090971
C8	H20	1.090090
C9	H21	1.092386
C9	C10	1.520845
C9	H22	1.091169
C10	H24	1.090076
C10	H25	1.091304
C10	H23	1.090855
C11	C14	1.386218
C11	C13	1.390998
C12	H27	1.088916
C12	H26	1.091083
C12	C15	1.506268
C13	C16	1.385575
C14	C17	1.384470
C14	H28	1.080863
C15	H31	1.089460
C15	H30	1.090515
C15	H29	1.090152
C16	H32	1.080941
C16	C18	1.384693
C17	H33	1.080958
C17	C18	1.384923

Solvation input


CPCM Dielectric	-0.01374136Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2637.00873365	Eh
Nuclear Repulsion	2130.02608036	Eh
Electronic Energy	-4767.03481401	Eh
One Electron Energy	-7872.15958529	Eh
Two Electron Energy	3105.12477128	Eh
Potential Energy	-5268.03370936	Eh
Kinetic Energy	2631.02497571	Eh
Virial Ratio	2.00227431
Dispersion correction	-0.018536151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.36065	-27.84793	0.51272
y	-17.44303	17.21049	-0.23254
z	12.84363	-12.44608	0.39755
μ [Debye]			1.75182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00873365	Eh
Final Single Point Energy	-2637.0272698
CPCM Dielectric	-0.01374136	Eh
Nuclear Repulsion	2130.02608036	Eh
Dispersion correction	-0.018536151	Eh

Report data

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