Prothiofos_CONF311_water

Title:	Prothiofos_CONF311_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393884
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_CONF311_water
Cl	-0.934754	2.145203	-2.031970
Cl	-5.530797	1.285097	0.600472
S	2.656393	-0.972930	-1.155874
S	0.976564	-1.167554	1.828744
P	1.162521	-0.313448	0.115147
O	-0.129990	-0.443522	-0.880474
O	1.345284	1.270645	0.119313
C	2.965794	-2.676097	-0.554768
C	4.052920	-2.732066	0.499922
C	4.293780	-4.163107	0.955858
C	-1.380146	-0.029201	-0.495438
C	2.063830	1.972520	1.156519
C	-1.883222	1.174997	-0.975123
C	-2.171511	-0.830108	0.311463
C	3.557679	1.784358	1.063932
C	-3.163443	1.586496	-0.640550
C	-3.452403	-0.431548	0.653607
C	-3.932756	0.778154	0.179636
H	3.253399	-3.231493	-1.448699
H	2.028279	-3.102168	-0.198080
H	4.974150	-2.308692	0.094243
H	3.764343	-2.113025	1.351169
H	3.393193	-4.596942	1.393147
H	4.601303	-4.801375	0.126034
H	5.079088	-4.202841	1.710910
H	1.794294	3.017216	1.013765
H	1.686129	1.656876	2.130595
H	-1.790965	-1.779715	0.660596
H	4.034349	2.432230	1.800117
H	3.860286	0.760061	1.282102
H	3.939232	2.058186	0.080692
H	-3.548511	2.523237	-1.018836
H	-4.063982	-1.064526	1.280852

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	1.719830
Cl2	C18	1.728534
S3	C8	1.832440
S3	P5	2.069315
S4	P5	1.923666
P5	O6	1.636693
P5	O7	1.594607
O6	C11	1.372153
O7	C12	1.443861
C8	C9	1.515700
C8	H19	1.091006
C8	H20	1.089815
C9	H21	1.092010
C9	C10	1.521108
C9	H22	1.091380
C10	H25	1.090133
C10	H23	1.091096
C10	H24	1.091130
C11	C14	1.385207
C11	C13	1.390423
C12	H26	1.088310
C12	C15	1.508497
C12	H27	1.091381
C13	C16	1.385726
C14	C17	1.384412
C14	H28	1.080954
C15	H31	1.089645
C15	H30	1.090116
C15	H29	1.090376
C16	C18	1.384906
C16	H32	1.081139
C17	C18	1.385195
C17	H33	1.080799

Solvation input


CPCM Dielectric	-0.01583358Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2636.99526970	Eh
Nuclear Repulsion	2109.81855788	Eh
Electronic Energy	-4746.81382757	Eh
One Electron Energy	-7832.05308899	Eh
Two Electron Energy	3085.23926141	Eh
Potential Energy	-5268.02117534	Eh
Kinetic Energy	2631.02590565	Eh
Virial Ratio	2.00226884
Dispersion correction	-0.017312857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.89874	-37.77137	1.12737
y	-18.05495	17.67953	-0.37542
z	11.45957	-11.15158	0.30799
μ [Debye]			3.12005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9952697	Eh
Final Single Point Energy	-2637.01258256
CPCM Dielectric	-0.01583358	Eh
Nuclear Repulsion	2109.81855788	Eh
Dispersion correction	-0.017312857	Eh

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