Prothiofos_CONF645_octanol

Title:	Prothiofos_CONF645_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394024
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_CONF645_octanol
Cl	-0.654269	-0.668884	-2.243854
Cl	-4.867503	2.182589	-0.532546
S	2.562028	-1.983479	0.977242
S	1.363338	0.510177	2.762732
P	1.308516	-0.350862	1.045906
O	-0.118952	-1.042451	0.631467
O	1.603517	0.568155	-0.222732
C	2.268101	-2.743095	-0.669742
C	3.012552	-2.095574	-1.822550
C	4.524241	-2.143173	-1.683328
C	-1.214133	-0.267060	0.366941
C	1.894297	1.980916	-0.160959
C	-1.583169	-0.016076	-0.949967
C	-1.985046	0.236538	1.402632
C	0.646874	2.804050	-0.354880
C	-2.710317	0.737799	-1.234427
C	-3.113856	0.991549	1.133229
C	-3.460777	1.240927	-0.184459
H	1.195118	-2.786469	-0.848301
H	2.603141	-3.772724	-0.526544
H	2.711813	-2.635308	-2.725477
H	2.676181	-1.067575	-1.959072
H	4.882133	-3.170688	-1.591931
H	5.007961	-1.701940	-2.555356
H	4.868284	-1.592147	-0.806660
H	2.377565	2.218553	0.788031
H	2.614011	2.159940	-0.958496
H	-1.710555	0.022553	2.426614
H	0.164061	2.586960	-1.307788
H	-0.073520	2.645131	0.448645
H	0.918136	3.860959	-0.352827
H	-2.992657	0.927191	-2.261025
H	-3.712432	1.377229	1.946821

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	1.721382
Cl2	C18	1.728227
S3	C8	1.837380
S3	P5	2.059477
S4	P5	1.921428
P5	O7	1.594070
P5	O6	1.639427
O6	C11	1.367709
O7	C12	1.443698
C8	H19	1.088603
C8	H20	1.092197
C8	C9	1.517385
C9	C10	1.518832
C9	H21	1.094090
C9	H22	1.090214
C10	H25	1.091120
C10	H23	1.091892
C10	H24	1.090461
C11	C14	1.385848
C11	C13	1.390477
C12	H26	1.091147
C12	H27	1.089084
C12	C15	1.507056
C13	C16	1.385535
C14	C17	1.384497
C14	H28	1.081515
C15	H31	1.091166
C15	H29	1.090078
C15	H30	1.090814
C16	H32	1.081429
C16	C18	1.385193
C17	C18	1.385224
C17	H33	1.081191

Solvation input


CPCM Dielectric	-0.01451188Eh
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	-2637.01022166	Eh
Nuclear Repulsion	2170.73143164	Eh
Electronic Energy	-4807.74165329	Eh
One Electron Energy	-7953.07481872	Eh
Two Electron Energy	3145.33316543	Eh
Potential Energy	-5268.01540858	Eh
Kinetic Energy	2631.00518693	Eh
Virial Ratio	2.00228241
Dispersion correction	-0.020371494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.48842	-26.36803	0.12039
y	-2.42526	2.53344	0.10818
z	-6.96104	5.38381	-1.57724
μ [Debye]			4.03007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01022166	Eh
Final Single Point Energy	-2637.03059315
CPCM Dielectric	-0.01451188	Eh
Nuclear Repulsion	2170.73143164	Eh
Dispersion correction	-0.020371494	Eh

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