Prothiofos_CONF709_octanol

Title:	Prothiofos_CONF709_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394007
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_CONF709_octanol
Cl	-1.440067	-2.229476	-0.334091
Cl	-5.568239	1.170920	0.092192
S	1.872395	-1.398821	0.961050
S	0.910538	1.627684	1.713796
P	1.319360	0.457055	0.249490
O	0.131500	0.217500	-0.848027
O	2.405369	0.911497	-0.828357
C	2.195154	-2.367724	-0.568032
C	3.673000	-2.543347	-0.863132
C	4.414215	-3.341988	0.195261
C	-1.188022	0.447020	-0.590071
C	3.725922	1.318234	-0.406829
C	-2.046196	-0.618670	-0.344114
C	-1.693997	1.736594	-0.628606
C	3.841892	2.821373	-0.387044
C	-3.398544	-0.400975	-0.133267
C	-3.043073	1.969370	-0.423311
C	-3.881980	0.896080	-0.169934
H	1.670176	-1.905647	-1.402527
H	1.718798	-3.333828	-0.393481
H	3.744331	-3.060097	-1.824759
H	4.144054	-1.568635	-1.005160
H	4.406387	-2.841074	1.165009
H	3.969194	-4.330099	0.328458
H	5.458075	-3.486737	-0.085256
H	3.966813	0.891921	0.570444
H	4.412666	0.880959	-1.130533
H	-1.030242	2.564791	-0.837104
H	4.868870	3.096409	-0.143213
H	3.602908	3.252730	-1.359392
H	3.188403	3.265811	0.363034
H	-4.059479	-1.235061	0.058319
H	-3.428034	2.978923	-0.460725

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	1.721101
Cl2	C18	1.728501
S3	C8	1.838760
S3	P5	2.063114
S4	P5	1.918776
P5	O6	1.634913
P5	O7	1.596148
O6	C11	1.363950
O7	C12	1.444639
C8	C9	1.517220
C8	H19	1.088806
C8	H20	1.091210
C9	H21	1.094004
C9	H22	1.091846
C9	C10	1.519020
C10	H25	1.090544
C10	H23	1.091507
C10	H24	1.091856
C11	C13	1.390199
C11	C14	1.385820
C12	H27	1.089300
C12	C15	1.507736
C12	H26	1.093085
C13	C16	1.385891
C14	C17	1.384318
C14	H28	1.081643
C15	H31	1.089582
C15	H29	1.090771
C15	H30	1.090249
C16	H32	1.081314
C16	C18	1.384704
C17	C18	1.385610
C17	H33	1.081107

Solvation input


CPCM Dielectric	-0.01681406Eh
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	-2637.01074357	Eh
Nuclear Repulsion	2122.44119735	Eh
Electronic Energy	-4759.45194093	Eh
One Electron Energy	-7856.91957486	Eh
Two Electron Energy	3097.46763393	Eh
Potential Energy	-5268.01340824	Eh
Kinetic Energy	2631.00266467	Eh
Virial Ratio	2.00228357
Dispersion correction	-0.018068838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.84560	-41.22237	1.62323
y	-3.39184	2.89101	-0.50084
z	-5.77684	4.33364	-1.44320
μ [Debye]			5.66571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01074357	Eh
Final Single Point Energy	-2637.02881241
CPCM Dielectric	-0.01681406	Eh
Nuclear Repulsion	2122.44119735	Eh
Dispersion correction	-0.018068838	Eh

Report data

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