Prothiofos_CONF391_water

Title:	Prothiofos_CONF391_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393855
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_CONF391_water
Cl	-0.995755	1.784828	-2.166059
Cl	-5.247474	-0.972302	-0.387678
S	1.359393	-0.601341	-1.019105
S	1.630916	-0.301123	2.368619
P	1.371220	0.592235	0.686027
O	-0.007959	1.464271	0.557090
O	2.318934	1.831261	0.360590
C	1.535263	-2.294788	-0.352231
C	2.973602	-2.700263	-0.097057
C	3.045621	-4.123450	0.434755
C	-1.218928	0.860596	0.352817
C	3.712978	1.865882	0.734199
C	-1.810780	0.950724	-0.902462
C	-1.880041	0.207612	1.379536
C	4.588363	1.116718	-0.238329
C	-3.054720	0.390308	-1.137969
C	-3.124538	-0.359402	1.158371
C	-3.696070	-0.266291	-0.099878
H	1.080842	-2.923920	-1.120037
H	0.921111	-2.380806	0.543690
H	3.545976	-2.615735	-1.023143
H	3.425729	-2.013771	0.620979
H	2.609594	-4.835757	-0.267630
H	4.079519	-4.422232	0.607977
H	2.510136	-4.219824	1.380516
H	3.966420	2.924214	0.750188
H	3.827328	1.478655	1.748323
H	-1.430346	0.154606	2.361617
H	4.410709	0.041885	-0.211810
H	4.446132	1.468982	-1.259512
H	5.631299	1.284902	0.031482
H	-3.509499	0.465552	-2.115930
H	-3.636576	-0.864591	1.964952

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	1.719498
Cl2	C18	1.728622
S3	C8	1.828500
S3	P5	2.081403
S4	P5	1.922666
P5	O6	1.636828
P5	O7	1.593504
O6	C11	1.368429
O7	C12	1.443655
C8	C9	1.516029
C8	H20	1.089613
C8	H19	1.091710
C9	C10	1.521010
C9	H21	1.091967
C9	H22	1.091451
C10	H24	1.090056
C10	H23	1.091259
C10	H25	1.091099
C11	C14	1.384778
C11	C13	1.390733
C12	H27	1.091544
C12	H26	1.088373
C12	C15	1.507765
C13	C16	1.384527
C14	C17	1.385349
C14	H28	1.081443
C15	H29	1.089739
C15	H31	1.090321
C15	H30	1.089557
C16	H32	1.081154
C16	C18	1.385671
C17	H33	1.080727
C17	C18	1.385103

Solvation input


CPCM Dielectric	-0.01669775Eh
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	-2636.99555918	Eh
Nuclear Repulsion	2139.18255611	Eh
Electronic Energy	-4776.17811528	Eh
One Electron Energy	-7890.59925461	Eh
Two Electron Energy	3114.42113932	Eh
Potential Energy	-5268.02271175	Eh
Kinetic Energy	2631.02715258	Eh
Virial Ratio	2.00226847
Dispersion correction	-0.017891894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.04097	-36.00490	1.03607
y	-17.04820	16.12245	-0.92574
z	6.32555	-6.54682	-0.22127
μ [Debye]			3.57609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99555918	Eh
Final Single Point Energy	-2637.01345107
CPCM Dielectric	-0.01669775	Eh
Nuclear Repulsion	2139.18255611	Eh
Dispersion correction	-0.017891894	Eh

Report data

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