Prothiofos_CONF141_water

Title:	Prothiofos_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393953
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_CONF141_water
Cl	-0.780797	2.709055	0.189897
Cl	-5.731089	0.654392	-0.218869
S	1.838606	-2.038153	-0.710766
S	0.370201	-0.613906	2.021311
P	1.096607	-0.362701	0.267750
O	0.055098	0.120827	-0.900787
O	2.211793	0.775326	0.232063
C	2.808931	-2.811434	0.634723
C	4.054357	-2.054803	1.058478
C	5.051166	-1.818315	-0.062150
C	-1.292666	0.223970	-0.705659
C	2.800179	1.264359	-0.994547
C	-1.830974	1.405764	-0.210977
C	-2.128288	-0.827590	-1.037538
C	4.106046	1.933793	-0.658052
C	-3.200039	1.547732	-0.059050
C	-3.499734	-0.701416	-0.893483
C	-4.020435	0.485160	-0.402582
H	3.070903	-3.789324	0.226432
H	2.134517	-2.978617	1.474267
H	3.779112	-1.109502	1.530131
H	4.523165	-2.653612	1.843760
H	5.943260	-1.318221	0.314558
H	5.365524	-2.760371	-0.514604
H	4.635076	-1.195142	-0.854384
H	2.960871	0.436367	-1.689009
H	2.104649	1.967570	-1.454395
H	-1.704934	-1.745668	-1.423209
H	3.965248	2.771214	0.025055
H	4.813643	1.233581	-0.214119
H	4.549195	2.322450	-1.574731
H	-3.614341	2.470032	0.323999
H	-4.148686	-1.523456	-1.160513

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	1.721087
Cl2	C18	1.728794
S3	P5	2.077305
S3	C8	1.830255
S4	P5	1.914614
P5	O6	1.638298
P5	O7	1.593744
O6	C11	1.365716
O7	C12	1.445657
C8	H20	1.089779
C8	C9	1.517612
C8	H19	1.091604
C9	H21	1.091701
C9	H22	1.093170
C9	C10	1.518342
C10	H23	1.089878
C10	H24	1.091332
C10	H25	1.090463
C11	C13	1.389648
C11	C14	1.383541
C12	C15	1.505543
C12	H26	1.092552
C12	H27	1.090746
C13	C16	1.384766
C14	C17	1.384751
C14	H28	1.082053
C15	H29	1.089832
C15	H30	1.089985
C15	H31	1.089833
C16	H32	1.081208
C16	C18	1.385685
C17	H33	1.080830
C17	C18	1.385668

Solvation input


CPCM Dielectric	-0.01966525Eh
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	-2636.99860761	Eh
Nuclear Repulsion	2133.06049695	Eh
Electronic Energy	-4770.05910456	Eh
One Electron Energy	-7878.43302875	Eh
Two Electron Energy	3108.37392419	Eh
Potential Energy	-5268.01952042	Eh
Kinetic Energy	2631.02091280	Eh
Virial Ratio	2.00227201
Dispersion correction	-0.018837735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.24759	-42.66512	1.58247
y	-11.88464	11.15783	-0.72681
z	-3.06108	1.57917	-1.48191
μ [Debye]			5.81206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99860761	Eh
Final Single Point Energy	-2637.01744535
CPCM Dielectric	-0.01966525	Eh
Nuclear Repulsion	2133.06049695	Eh
Dispersion correction	-0.018837735	Eh

Report data

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