Fenthion_CONF52_water

Title:	Fenthion_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383411
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Fenthion_CONF52_water
S	-4.499675	-0.239446	0.044047
S	2.073987	-1.662074	-1.316160
P	2.432571	-0.210370	-0.122741
O	1.327243	0.021154	1.046300
O	3.752308	-0.256759	0.764591
O	2.574887	1.177251	-0.879619
C	-2.048169	1.078112	0.071996
C	-0.025469	-0.034998	0.774097
C	-2.745023	-0.119364	0.287321
C	-0.676432	1.096198	0.312068
C	-0.710335	-1.214000	1.005511
C	-2.072861	-1.244098	0.758732
C	-2.721663	2.322798	-0.415387
C	-4.612107	-0.251169	-1.766695
C	4.049550	-1.395346	1.583060
C	2.912622	2.400729	-0.203611
H	-0.119843	2.013392	0.157551
H	-0.192379	-2.090410	1.371324
H	-2.621445	-2.161159	0.927489
H	-3.711225	2.441727	0.025248
H	-2.129073	3.205377	-0.178524
H	-2.852773	2.302329	-1.499296
H	-4.283993	0.690960	-2.200174
H	-5.661618	-0.398433	-2.018167
H	-4.034782	-1.072324	-2.186048
H	5.071574	-1.273765	1.930919
H	3.973294	-2.320707	1.011064
H	3.379284	-1.442021	2.440933
H	3.985111	2.449159	-0.021040
H	2.376222	2.509734	0.738266
H	2.624969	3.210638	-0.868383

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C9	1.775501
S1	C14	1.814267
S2	P3	1.913185
P3	O5	1.590979
P3	O6	1.587013
P3	O4	1.625426
O4	C8	1.380970
O5	C15	1.433396
O6	C16	1.438037
C7	C9	1.402112
C7	C10	1.392704
C7	C13	1.496790
C8	C10	1.384496
C8	C11	1.382982
C9	C12	1.392500
C10	H17	1.083933
C11	H18	1.081754
C11	C12	1.385021
C12	H19	1.081861
C13	H21	1.089134
C13	H22	1.092002
C13	H20	1.089741
C14	H25	1.087868
C14	H24	1.089219
C14	H23	1.087736
C15	H27	1.090545
C15	H26	1.086426
C15	H28	1.089670
C16	H29	1.088995
C16	H31	1.086563
C16	H30	1.089376

Solvation input


CPCM Dielectric	-0.02509074Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1753.69877811	Eh
Nuclear Repulsion	1544.26760280	Eh
Electronic Energy	-3297.96638091	Eh
One Electron Energy	-5483.74779070	Eh
Two Electron Energy	2185.78140979	Eh
Potential Energy	-3502.52173726	Eh
Kinetic Energy	1748.82295915	Eh
Virial Ratio	2.00278806
Dispersion correction	-0.014275575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.49106	7.07362	0.58256
y	8.41836	-6.98957	1.42879
z	-0.13153	0.98949	0.85796
μ [Debye]			4.48749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.69877811	Eh
Final Single Point Energy	-1753.71305369
CPCM Dielectric	-0.02509074	Eh
Nuclear Repulsion	1544.2676028	Eh
Dispersion correction	-0.014275575	Eh

Report data

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