Profenofos_CONF762_water

Title:	Profenofos_CONF762_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395153
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_CONF762_water
Br	4.382567	0.089796	1.339512
Cl	0.312068	2.692408	-1.303417
S	-2.666751	-1.585804	0.362734
P	-2.372687	0.152165	-0.699168
O	-0.941213	0.049220	-1.456829
O	-2.046311	1.201072	0.439314
O	-3.420605	0.448065	-1.698313
C	-3.288324	-2.674253	-0.984099
C	-3.195229	-4.126508	-0.549537
C	-1.770621	-4.631290	-0.389388
C	0.259301	0.045751	-0.797400
C	-3.075415	1.891029	1.188633
C	0.964232	1.236268	-0.659374
C	0.797184	-1.132924	-0.310977
C	-3.476780	3.170768	0.501574
C	2.197250	1.256304	-0.028041
C	2.028366	-1.128665	0.325277
C	2.711879	0.068500	0.469051
H	-2.688554	-2.508836	-1.879098
H	-4.317101	-2.390231	-1.194540
H	-3.762547	-4.279655	0.371716
H	-3.705697	-4.709747	-1.319661
H	-1.244078	-4.127812	0.422404
H	-1.763612	-5.698547	-0.168312
H	-1.196022	-4.478576	-1.304456
H	-3.933938	1.234404	1.344031
H	-2.629722	2.088014	2.161339
H	0.260427	-2.063804	-0.437478
H	-2.613364	3.811975	0.324729
H	-3.974093	2.982465	-0.449151
H	-4.172110	3.713173	1.142255
H	2.733067	2.190536	0.069403
H	2.431544	-2.057531	0.703777

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	1.883973
Cl2	C13	1.720597
S3	P4	2.057825
S3	C8	1.839846
P4	O6	1.582046
P4	O7	1.477829
P4	O5	1.622888
O5	C11	1.369705
O6	C12	1.447955
C8	H19	1.090005
C8	H20	1.087812
C8	C9	1.518735
C9	H21	1.092708
C9	H22	1.092628
C9	C10	1.519855
C10	H24	1.089936
C10	H25	1.091254
C10	H23	1.090754
C11	C13	1.390435
C11	C14	1.383908
C12	H27	1.087935
C12	H26	1.091955
C12	C15	1.506943
C13	C16	1.385394
C14	H28	1.081965
C14	C17	1.385874
C15	H31	1.090027
C15	H29	1.089912
C15	H30	1.089338
C16	H32	1.081381
C16	C18	1.386659
C17	H33	1.081021
C17	C18	1.386025

Solvation input


CPCM Dielectric	-0.02799961Eh
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	-4428.05425243	Eh
Nuclear Repulsion	2247.00766639	Eh
Electronic Energy	-6675.06191882	Eh
One Electron Energy	-10606.20394653	Eh
Two Electron Energy	3931.14202771	Eh
Potential Energy	-8847.49054374	Eh
Kinetic Energy	4419.43629131	Eh
Virial Ratio	2.00195001
Dispersion correction	-0.017089565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.68487	67.59832	-0.08655
y	-19.76410	18.39193	-1.37217
z	-10.26084	11.67550	1.41466
μ [Debye]			5.01423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05425243	Eh
Final Single Point Energy	-4428.071342
CPCM Dielectric	-0.02799961	Eh
Nuclear Repulsion	2247.00766639	Eh
Dispersion correction	-0.017089565	Eh

Report data

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