Profenofos_CONF229_water

Title:	Profenofos_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395317
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_CONF229_water
Br	4.380706	0.439916	1.352406
Cl	0.288331	2.182533	-1.897475
S	-2.781620	-1.520881	0.817084
P	-2.387966	-0.087946	-0.615509
O	-0.948811	-0.400748	-1.297357
O	-2.028057	1.182087	0.258608
O	-3.408718	0.024154	-1.678863
C	-3.519679	-2.849004	-0.207388
C	-2.537225	-3.540075	-1.135202
C	-3.189732	-4.726019	-1.829762
C	0.249330	-0.212661	-0.663388
C	-3.037913	1.974977	0.931491
C	0.951266	0.968878	-0.873189
C	0.791970	-1.203068	0.136186
C	-2.571515	3.405888	0.953470
C	2.187609	1.169069	-0.281716
C	2.026214	-1.016112	0.737822
C	2.709050	0.171480	0.528282
H	-4.370800	-2.436982	-0.748347
H	-3.912584	-3.549696	0.531315
H	-2.173663	-2.837219	-1.887134
H	-1.666478	-3.871695	-0.565819
H	-3.521412	-5.475437	-1.109814
H	-4.058309	-4.417171	-2.413233
H	-2.489146	-5.208182	-2.511493
H	-3.992503	1.885764	0.410483
H	-3.160414	1.580164	1.940277
H	0.255187	-2.131095	0.282137
H	-2.466091	3.805705	-0.054616
H	-3.308952	4.010599	1.480753
H	-1.619887	3.509831	1.474512
H	2.720272	2.094046	-0.456720
H	2.436580	-1.799630	1.359354

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	1.882995
Cl2	C13	1.720931
S3	P4	2.064119
S3	C8	1.832535
P4	O5	1.622938
P4	O6	1.583224
P4	O7	1.478250
O5	C11	1.368516
O6	C12	1.449571
C8	H20	1.091341
C8	H19	1.089406
C8	C9	1.517773
C9	C10	1.521395
C9	H21	1.091598
C9	H22	1.091957
C10	H23	1.090855
C10	H24	1.090986
C10	H25	1.089981
C11	C14	1.383721
C11	C13	1.390239
C12	H27	1.090199
C12	C15	1.505163
C12	H26	1.091169
C13	C16	1.385085
C14	C17	1.385740
C14	H28	1.081976
C15	H30	1.089732
C15	H29	1.089589
C15	H31	1.089901
C16	C18	1.386788
C16	H32	1.081637
C17	C18	1.385838
C17	H33	1.081019

Solvation input


CPCM Dielectric	-0.02781476Eh
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	-4428.05610795	Eh
Nuclear Repulsion	2244.82507424	Eh
Electronic Energy	-6672.88118219	Eh
One Electron Energy	-10601.91588862	Eh
Two Electron Energy	3929.03470643	Eh
Potential Energy	-8847.48292655	Eh
Kinetic Energy	4419.42681860	Eh
Virial Ratio	2.00195258
Dispersion correction	-0.017119993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.27857	68.18414	-0.09443
y	-20.72483	19.75666	-0.96817
z	-11.52649	13.28930	1.76281
μ [Debye]			5.11766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05610795	Eh
Final Single Point Energy	-4428.07322795
CPCM Dielectric	-0.02781476	Eh
Nuclear Repulsion	2244.82507424	Eh
Dispersion correction	-0.017119993	Eh

Report data

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