Profenofos_CONF97_water

Title:	Profenofos_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395087
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_CONF97_water
Br	4.379226	-1.006813	0.024245
Cl	-0.217900	0.951335	2.328019
S	-3.026257	-0.474727	0.487188
P	-2.318550	0.750046	-1.024316
O	-1.035288	1.571850	-0.429868
O	-3.342074	1.939948	-1.175610
O	-2.016036	0.043335	-2.287672
C	-2.535712	-2.133677	-0.118527
C	-1.073523	-2.463440	0.112111
C	-0.780317	-3.910598	-0.255232
C	0.193901	0.978613	-0.339396
C	-4.225436	2.479477	-0.166870
C	0.699846	0.632617	0.908229
C	0.954721	0.748896	-1.474571
C	-3.497750	3.144091	0.974676
C	1.949382	0.043727	1.024903
C	2.204515	0.161755	-1.374368
C	2.686238	-0.194590	-0.124004
H	-2.823209	-2.228238	-1.164479
H	-3.178641	-2.803735	0.455308
H	-0.442774	-1.801630	-0.485128
H	-0.819877	-2.282872	1.158755
H	-0.986601	-4.104127	-1.308798
H	0.267602	-4.149920	-0.074227
H	-1.384467	-4.601542	0.334929
H	-4.837396	3.200861	-0.704079
H	-4.884930	1.685287	0.188069
H	0.577157	1.043347	-2.444166
H	-4.236966	3.621702	1.618179
H	-2.939859	2.439225	1.592296
H	-2.815020	3.915996	0.620779
H	2.324878	-0.222944	2.003434
H	2.782807	-0.010084	-2.271562

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	1.883585
Cl2	C13	1.720361
S3	P4	2.070160
S3	C8	1.832932
P4	O5	1.635693
P4	O7	1.478859
P4	O6	1.576819
O5	C11	1.367853
O6	C12	1.445329
C8	C9	1.516553
C8	H19	1.088858
C8	H20	1.091614
C9	H22	1.091973
C9	H21	1.092031
C9	C10	1.521571
C10	H24	1.090033
C10	H23	1.090875
C10	H25	1.091188
C11	C13	1.390058
C11	C14	1.385727
C12	H27	1.091628
C12	H26	1.087880
C12	C15	1.508100
C13	C16	1.386270
C14	C17	1.384471
C14	H28	1.081374
C15	H31	1.089587
C15	H30	1.090657
C15	H29	1.090252
C16	H32	1.081496
C16	C18	1.385546
C17	H33	1.081160
C17	C18	1.386524

Solvation input


CPCM Dielectric	-0.02501685Eh
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	-4428.05296574	Eh
Nuclear Repulsion	2301.52422857	Eh
Electronic Energy	-6729.57719430	Eh
One Electron Energy	-10715.31912541	Eh
Two Electron Energy	3985.74193111	Eh
Potential Energy	-8847.47663013	Eh
Kinetic Energy	4419.42366439	Eh
Virial Ratio	2.00195259
Dispersion correction	-0.019300789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.29834	59.58693	-0.71141
y	1.51936	-1.58402	-0.06466
z	-2.92691	4.16566	1.23875
μ [Debye]			3.63467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05296574	Eh
Final Single Point Energy	-4428.07226652
CPCM Dielectric	-0.02501685	Eh
Nuclear Repulsion	2301.52422857	Eh
Dispersion correction	-0.019300789	Eh

Report data

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