Prothiofos_CONF441_octanol

Title:	Prothiofos_CONF441_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394117
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_CONF441_octanol
Cl	-0.638745	-1.007696	-2.056175
Cl	-5.257590	1.367191	-0.702320
S	2.745875	-1.306240	1.248344
S	1.214747	1.212320	2.697335
P	1.266170	0.121537	1.116676
O	-0.039345	-0.812249	0.817415
O	1.350108	0.902254	-0.272833
C	2.523886	-2.379604	-0.221487
C	3.114283	-1.831566	-1.506671
C	2.970273	-2.841700	-2.636152
C	-1.242024	-0.262693	0.467623
C	2.025519	2.166116	-0.423027
C	-1.653993	-0.299470	-0.859626
C	-2.078513	0.276115	1.431352
C	3.527141	2.044906	-0.333705
C	-2.892398	0.201175	-1.226525
C	-3.318751	0.780932	1.078801
C	-3.710900	0.743372	-0.249064
H	1.467505	-2.624283	-0.325164
H	3.032589	-3.301050	0.071438
H	2.617259	-0.900779	-1.780093
H	4.169178	-1.595230	-1.351891
H	1.923357	-3.090415	-2.819715
H	3.382095	-2.447139	-3.565544
H	3.495670	-3.771612	-2.411099
H	1.721820	2.522081	-1.406150
H	1.643533	2.867316	0.321509
H	-1.768142	0.282944	2.467356
H	3.919333	1.319193	-1.046313
H	3.970685	3.013739	-0.566769
H	3.859901	1.765697	0.666513
H	-3.208258	0.166837	-2.260059
H	-3.968074	1.193858	1.838264

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	1.721639
Cl2	C18	1.728248
S3	C8	1.833519
S3	P5	2.060439
S4	P5	1.921181
P5	O6	1.632753
P5	O7	1.596026
O6	C11	1.367773
O7	C12	1.440863
C8	C9	1.516777
C8	H20	1.092541
C8	H19	1.089292
C9	H22	1.092069
C9	C10	1.522116
C9	H21	1.090026
C10	H24	1.090434
C10	H23	1.091599
C10	H25	1.091525
C11	C14	1.385208
C11	C13	1.390202
C12	H27	1.091755
C12	C15	1.509152
C12	H26	1.088795
C13	C16	1.385246
C14	C17	1.384674
C14	H28	1.081518
C15	H30	1.090728
C15	H31	1.090469
C15	H29	1.090084
C16	H32	1.081267
C16	C18	1.385407
C17	H33	1.081162
C17	C18	1.385069

Solvation input


CPCM Dielectric	-0.01457082Eh
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	-2637.01120887	Eh
Nuclear Repulsion	2152.43199627	Eh
Electronic Energy	-4789.44320514	Eh
One Electron Energy	-7916.58384219	Eh
Two Electron Energy	3127.14063705	Eh
Potential Energy	-5268.02295858	Eh
Kinetic Energy	2631.01174970	Eh
Virial Ratio	2.00228029
Dispersion correction	-0.019380133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.45116	-30.85590	0.59526
y	-4.70327	4.44073	-0.26254
z	-8.99717	7.44610	-1.55107
μ [Debye]			4.27527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01120887	Eh
Final Single Point Energy	-2637.03058901
CPCM Dielectric	-0.01457082	Eh
Nuclear Repulsion	2152.43199627	Eh
Dispersion correction	-0.019380133	Eh

Report data

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