Prothiofos_CONF484_octanol

Title:	Prothiofos_CONF484_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394096
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_CONF484_octanol
Cl	-1.092537	2.890860	-0.194834
Cl	-5.392107	-0.284399	0.347255
S	2.064716	-1.657595	-1.049766
S	1.072322	0.178699	1.689449
P	1.470995	0.126848	-0.188442
O	0.208515	0.465106	-1.179347
O	2.548279	1.165128	-0.734555
C	3.274260	-2.268558	0.191678
C	2.667130	-3.202894	1.220559
C	2.098880	-4.481164	0.630773
C	-1.087259	0.266504	-0.800173
C	2.823735	2.426738	-0.082192
C	-1.829197	1.340545	-0.322384
C	-1.682685	-0.977606	-0.921195
C	4.081178	2.325327	0.739984
C	-3.159017	1.179833	0.029429
C	-3.011201	-1.154870	-0.573292
C	-3.734487	-0.074139	-0.095929
H	3.760100	-1.412122	0.659479
H	4.036060	-2.777165	-0.401477
H	3.463355	-3.449030	1.929137
H	1.902349	-2.672392	1.790307
H	1.256530	-4.283535	-0.033480
H	2.851963	-5.027665	0.060715
H	1.738900	-5.143104	1.419010
H	2.932365	3.150653	-0.888417
H	1.977254	2.735120	0.532124
H	-1.110204	-1.814132	-1.300401
H	4.313618	3.303363	1.162984
H	3.962942	1.623951	1.565323
H	4.931522	2.013221	0.134022
H	-3.730471	2.019559	0.400062
H	-3.469772	-2.128716	-0.673174

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	1.721166
Cl2	C18	1.728677
S3	C8	1.837786
S3	P5	2.068483
S4	P5	1.920444
P5	O6	1.640173
P5	O7	1.592735
O6	C11	1.364641
O7	C12	1.446760
C8	H20	1.091262
C8	C9	1.516637
C8	H19	1.090120
C9	H22	1.091300
C9	C10	1.518134
C9	H21	1.093910
C10	H24	1.091221
C10	H23	1.090799
C10	H25	1.090444
C11	C13	1.390079
C11	C14	1.384553
C12	H27	1.090419
C12	H26	1.088968
C12	C15	1.505796
C13	C16	1.384927
C14	H28	1.082270
C14	C17	1.384707
C15	H29	1.090647
C15	H30	1.089538
C15	H31	1.089810
C16	H32	1.081235
C16	C18	1.385397
C17	C18	1.385279
C17	H33	1.081036

Solvation input


CPCM Dielectric	-0.01493132Eh
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	-2637.00970358	Eh
Nuclear Repulsion	2127.57006978	Eh
Electronic Energy	-4764.57977336	Eh
One Electron Energy	-7867.50477713	Eh
Two Electron Energy	3102.92500377	Eh
Potential Energy	-5268.03306251	Eh
Kinetic Energy	2631.02335893	Eh
Virial Ratio	2.00227529
Dispersion correction	-0.017815810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.53532	-33.22330	1.31203
y	-16.71770	16.20543	-0.51227
z	5.99939	-6.16031	-0.16092
μ [Debye]			3.60338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00970358	Eh
Final Single Point Energy	-2637.02751939
CPCM Dielectric	-0.01493132	Eh
Nuclear Repulsion	2127.57006978	Eh
Dispersion correction	-0.017815810	Eh

Report data

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