Profenofos_CONF612_water

Title:	Profenofos_CONF612_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395204
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF612_water
Br	4.656451	-0.152249	-0.251960
Cl	-0.081513	-0.077448	2.561355
S	-2.346182	-1.321655	-1.687288
P	-2.415608	0.629658	-1.038933
O	-1.269717	0.785688	0.107543
O	-3.713278	0.771548	-0.142329
O	-2.300771	1.569001	-2.177170
C	-1.929415	-2.317052	-0.205475
C	-2.956470	-2.318229	0.909467
C	-2.560392	-3.319739	1.984992
C	0.065628	0.569617	-0.049155
C	-4.350306	2.054734	0.094940
C	0.768024	0.162991	1.082670
C	0.745719	0.749243	-1.243427
C	-3.570216	2.920324	1.051981
C	2.134181	-0.054019	1.032438
C	2.111955	0.525874	-1.308670
C	2.796454	0.131294	-0.171205
H	-0.940960	-2.026227	0.148598
H	-1.826935	-3.318730	-0.627673
H	-3.036958	-1.326190	1.354546
H	-3.938443	-2.568504	0.504205
H	-2.501947	-4.332914	1.584837
H	-1.588255	-3.073968	2.415181
H	-3.288770	-3.324290	2.795800
H	-4.510131	2.559097	-0.858564
H	-5.324153	1.798750	0.506055
H	0.230291	1.082113	-2.133486
H	-2.626892	3.262985	0.626762
H	-4.164645	3.804814	1.282502
H	-3.367154	2.401177	1.988332
H	2.657825	-0.367896	1.925081
H	2.620839	0.672355	-2.251220

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.883217
Cl2	C13	1.722218
S3	P4	2.057379
S3	C8	1.833107
P4	O7	1.480249
P4	O6	1.583660
P4	O5	1.628441
O5	C11	1.361759
O6	C12	1.452125
C8	H19	1.089491
C8	H20	1.091839
C8	C9	1.515895
C9	H21	1.090282
C9	H22	1.091396
C9	C10	1.522056
C10	H23	1.090900
C10	H25	1.089938
C10	H24	1.091108
C11	C14	1.386028
C11	C13	1.392743
C12	H26	1.090457
C12	H27	1.087622
C12	C15	1.507884
C13	C16	1.384197
C14	C17	1.385912
C14	H28	1.081052
C15	H29	1.089994
C15	H31	1.089725
C15	H30	1.090325
C16	C18	1.386255
C16	H32	1.081450
C17	C18	1.384940
C17	H33	1.081120

Solvation input


CPCM Dielectric	-0.02455234Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
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	-4428.05481856	Eh
Nuclear Repulsion	2266.22125146	Eh
Electronic Energy	-6694.27607002	Eh
One Electron Energy	-10644.11151249	Eh
Two Electron Energy	3949.83544247	Eh
Potential Energy	-8847.46303970	Eh
Kinetic Energy	4419.40822114	Eh
Virial Ratio	2.00195651
Dispersion correction	-0.018794817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.58885	70.10816	-0.48069
y	-3.40109	2.63092	-0.77017
z	8.55828	-7.17580	1.38248
μ [Debye]			4.20395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05481856	Eh
Final Single Point Energy	-4428.07361338
CPCM Dielectric	-0.02455234	Eh
Nuclear Repulsion	2266.22125146	Eh
Dispersion correction	-0.018794817	Eh

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