Profenofos_CONF342_water

Title:	Profenofos_CONF342_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395296
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_CONF342_water
Br	4.512356	-0.676488	-0.128312
Cl	-0.049202	0.714350	2.622165
S	-2.488629	-1.421663	-1.460206
P	-2.465276	0.594559	-1.055013
O	-1.292851	0.877179	0.044380
O	-3.737850	0.878257	-0.162526
O	-2.300802	1.381037	-2.298399
C	-3.127222	-2.203308	0.074734
C	-2.205109	-2.164675	1.277669
C	-0.842131	-2.792968	1.046540
C	0.019293	0.542758	-0.068271
C	-4.362491	2.187762	-0.092874
C	0.738702	0.424162	1.118337
C	0.665689	0.316626	-1.274630
C	-3.548836	3.169569	0.710544
C	2.076430	0.069750	1.109586
C	2.003109	-0.046271	-1.296314
C	2.697781	-0.172798	-0.105329
H	-3.297842	-3.233148	-0.245007
H	-4.100860	-1.771278	0.297527
H	-2.103148	-1.141493	1.640178
H	-2.725189	-2.709083	2.070891
H	-0.249613	-2.773906	1.961115
H	-0.937463	-3.834368	0.734616
H	-0.273036	-2.270296	0.277250
H	-4.543846	2.552889	-1.104060
H	-5.325913	2.000558	0.375651
H	0.148387	0.432194	-2.216654
H	-4.132302	4.081856	0.835457
H	-3.317646	2.782748	1.702144
H	-2.618976	3.442387	0.212180
H	2.609350	-0.016433	2.046380
H	2.481878	-0.219865	-2.249996

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	1.883325
Cl2	C13	1.722353
S3	C8	1.837066
S3	P4	2.056667
P4	O7	1.480408
P4	O6	1.580020
P4	O5	1.631907
O5	C11	1.358768
O6	C12	1.452526
C8	H20	1.088236
C8	C9	1.516192
C8	H19	1.091749
C9	H21	1.090280
C9	H22	1.093647
C9	C10	1.518513
C10	H25	1.090350
C10	H23	1.089903
C10	H24	1.091283
C11	C14	1.387179
C11	C13	1.392714
C12	H27	1.087540
C12	H26	1.090277
C12	C15	1.507136
C13	C16	1.383908
C14	H28	1.080910
C14	C17	1.385950
C15	H30	1.089197
C15	H29	1.090093
C15	H31	1.089695
C16	H32	1.081210
C16	C18	1.385974
C17	C18	1.384566
C17	H33	1.081140

Solvation input


CPCM Dielectric	-0.02505853Eh
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	-4428.05473384	Eh
Nuclear Repulsion	2291.77652646	Eh
Electronic Energy	-6719.83126030	Eh
One Electron Energy	-10695.55740301	Eh
Two Electron Energy	3975.72614271	Eh
Potential Energy	-8847.47513089	Eh
Kinetic Energy	4419.42039705	Eh
Virial Ratio	2.00195373
Dispersion correction	-0.020017586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.20034	65.06439	-1.13595
y	2.47999	-3.18310	-0.70312
z	4.56024	-3.11362	1.44661
μ [Debye]			5.00512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05473384	Eh
Final Single Point Energy	-4428.07475143
CPCM Dielectric	-0.02505853	Eh
Nuclear Repulsion	2291.77652646	Eh
Dispersion correction	-0.020017586	Eh

Report data

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