Prothiofos_CONF230_water

Title:	Prothiofos_CONF230_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393906
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_CONF230_water
Cl	-0.933031	2.866677	-1.052731
Cl	-5.598555	0.547004	0.258983
S	1.595617	-2.238095	-0.668167
S	0.884765	-0.416143	2.139827
P	1.305856	-0.416669	0.266338
O	0.163064	0.213955	-0.719718
O	2.574235	0.431396	-0.191803
C	2.570986	-3.133009	0.594628
C	3.979796	-2.610126	0.805936
C	4.826234	-2.573580	-0.454390
C	-1.172124	0.252802	-0.444026
C	2.771914	1.796828	0.250289
C	-1.828943	1.469603	-0.590189
C	-1.891430	-0.871699	-0.071075
C	4.224859	2.145845	0.058473
C	-3.194428	1.567884	-0.381859
C	-3.255373	-0.786416	0.151846
C	-3.894297	0.432678	-0.006654
H	2.590133	-4.156928	0.216815
H	1.997212	-3.136321	1.521046
H	3.947451	-1.622370	1.271020
H	4.444277	-3.272287	1.541418
H	4.853219	-3.549973	-0.941126
H	4.445526	-1.851711	-1.177365
H	5.852762	-2.291824	-0.220466
H	2.125375	2.448271	-0.340059
H	2.483401	1.887862	1.299282
H	-1.393514	-1.827478	0.030147
H	4.871185	1.514435	0.668542
H	4.526161	2.054557	-0.984950
H	4.382557	3.180874	0.361716
H	-3.697089	2.517595	-0.503939
H	-3.809242	-1.668393	0.441575

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	1.722910
Cl2	C18	1.728620
S3	P5	2.067572
S3	C8	1.829444
S4	P5	1.920229
P5	O6	1.635838
P5	O7	1.593076
O6	C11	1.363907
O7	C12	1.448767
C8	H19	1.091567
C8	C9	1.517499
C8	H20	1.089715
C9	H21	1.092251
C9	H22	1.093222
C9	C10	1.518623
C10	H23	1.091322
C10	H24	1.090287
C10	H25	1.089893
C11	C13	1.390460
C11	C14	1.386000
C12	H26	1.091284
C12	H27	1.091748
C12	C15	1.506538
C13	C16	1.384778
C14	H28	1.082442
C14	C17	1.384669
C15	H30	1.089884
C15	H31	1.090005
C15	H29	1.090229
C16	C18	1.385384
C16	H32	1.081445
C17	H33	1.081017
C17	C18	1.385473

Solvation input


CPCM Dielectric	-0.01626552Eh
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	-2636.99818734	Eh
Nuclear Repulsion	2109.06356407	Eh
Electronic Energy	-4746.06175141	Eh
One Electron Energy	-7830.27878120	Eh
Two Electron Energy	3084.21702979	Eh
Potential Energy	-5268.01116003	Eh
Kinetic Energy	2631.01297269	Eh
Virial Ratio	2.00227487
Dispersion correction	-0.017797840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.62584	-41.38356	1.24227
y	-13.16416	12.56264	-0.60152
z	3.30732	-3.44053	-0.13321
μ [Debye]			3.52460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99818734	Eh
Final Single Point Energy	-2637.01598518
CPCM Dielectric	-0.01626552	Eh
Nuclear Repulsion	2109.06356407	Eh
Dispersion correction	-0.017797840	Eh

Report data

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