Prothiofos_CONF115_water

Title:	Prothiofos_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393965
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_CONF115_water
Cl	-0.839285	2.784625	0.646947
Cl	-5.557414	0.401826	-0.320354
S	1.759652	-1.825002	-1.119322
S	0.580872	-0.660363	1.854602
P	1.268668	-0.227922	0.121164
O	0.261244	0.569813	-0.897263
O	2.501724	0.772940	0.186480
C	2.437542	-3.009906	0.094855
C	3.789853	-2.624151	0.661777
C	4.291364	-3.688908	1.625169
C	-1.096003	0.503096	-0.754704
C	3.152989	1.336133	-0.978307
C	-1.752353	1.503949	-0.050033
C	-1.820486	-0.529222	-1.322778
C	2.792467	2.790816	-1.132058
C	-3.130211	1.484436	0.082604
C	-3.198821	-0.565451	-1.195548
C	-3.837929	0.440533	-0.490708
H	2.501385	-3.944928	-0.464344
H	1.692421	-3.147508	0.878672
H	4.501082	-2.484763	-0.154251
H	3.718209	-1.668338	1.184860
H	3.608115	-3.813219	2.466541
H	4.392098	-4.656910	1.132723
H	5.266940	-3.419712	2.029433
H	4.220799	1.213372	-0.804618
H	2.901424	0.768114	-1.876017
H	-1.307766	-1.305764	-1.874231
H	3.356178	3.204888	-1.968607
H	1.733075	2.931737	-1.340989
H	3.052774	3.361984	-0.241367
H	-3.636730	2.266945	0.629000
H	-3.760142	-1.373911	-1.641232

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	1.720350
Cl2	C18	1.728337
S3	C8	1.826953
S3	P5	2.080994
S4	P5	1.914387
P5	O6	1.639658
P5	O7	1.589471
O6	C11	1.366343
O7	C12	1.448469
C8	C9	1.516230
C8	H19	1.091350
C8	H20	1.090187
C9	H22	1.091937
C9	H21	1.091411
C9	C10	1.520968
C10	H24	1.090724
C10	H25	1.089791
C10	H23	1.090958
C11	C13	1.388907
C11	C14	1.383208
C12	H26	1.088787
C12	H27	1.091702
C12	C15	1.506558
C13	C16	1.384365
C14	H28	1.081665
C14	C17	1.384669
C15	H29	1.090431
C15	H31	1.089644
C15	H30	1.088955
C16	C18	1.385383
C16	H32	1.080477
C17	C18	1.384652
C17	H33	1.080427

Solvation input


CPCM Dielectric	-0.01905729Eh
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	-2636.99774534	Eh
Nuclear Repulsion	2127.10486776	Eh
Electronic Energy	-4764.10261310	Eh
One Electron Energy	-7866.64445358	Eh
Two Electron Energy	3102.54184048	Eh
Potential Energy	-5268.03860233	Eh
Kinetic Energy	2631.04085699	Eh
Virial Ratio	2.00226408
Dispersion correction	-0.017985720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.16269	-36.74891	1.41379
y	-15.52214	14.77188	-0.75026
z	-2.00888	0.29690	-1.71197
μ [Debye]			5.95700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99774534	Eh
Final Single Point Energy	-2637.01573106
CPCM Dielectric	-0.01905729	Eh
Nuclear Repulsion	2127.10486776	Eh
Dispersion correction	-0.017985720	Eh

Report data

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