Profenofos_CONF605_water

Title:	Profenofos_CONF605_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395207
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_CONF605_water
Br	4.757179	-0.434773	-0.688757
Cl	0.414953	-0.079793	2.687843
S	-2.240665	-0.899895	-1.297071
P	-2.211159	1.019927	-0.553008
O	-0.941674	1.109616	0.455107
O	-3.320906	1.227383	0.559810
O	-2.216875	1.981456	-1.677819
C	-2.144123	-1.974823	0.185722
C	-3.468379	-2.207164	0.887538
C	-3.294608	-3.196776	2.030529
C	0.337886	0.761813	0.130263
C	-4.609542	1.797874	0.216212
C	1.110202	0.186927	1.134893
C	0.899397	0.981827	-1.118317
C	-5.449110	0.894893	-0.653193
C	2.429392	-0.166614	0.904156
C	2.215667	0.626418	-1.364414
C	2.969553	0.053321	-0.353342
H	-1.390420	-1.584464	0.869285
H	-1.750458	-2.911309	-0.212857
H	-3.859688	-1.266090	1.274015
H	-4.200392	-2.586820	0.172003
H	-2.931256	-4.160969	1.671823
H	-2.582437	-2.826999	2.769937
H	-4.241530	-3.369891	2.541983
H	-5.091941	1.967210	1.176098
H	-4.453683	2.767157	-0.257868
H	0.330044	1.448599	-1.909940
H	-6.429419	1.355642	-0.777879
H	-5.025955	0.759994	-1.648691
H	-5.595575	-0.085016	-0.199890
H	3.009574	-0.610048	1.701890
H	2.631852	0.807146	-2.345724

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	1.883174
Cl2	C13	1.722256
S3	C8	1.833975
S3	P4	2.059179
P4	O7	1.479787
P4	O5	1.623555
P4	O6	1.585226
O5	C11	1.365198
O6	C12	1.450552
C8	H19	1.089820
C8	H20	1.091258
C8	C9	1.516635
C9	H21	1.090003
C9	H22	1.091775
C9	C10	1.521827
C10	H23	1.091037
C10	H24	1.091168
C10	H25	1.090053
C11	C13	1.391491
C11	C14	1.386598
C12	H27	1.090208
C12	H26	1.087550
C12	C15	1.508680
C13	C16	1.385097
C14	C17	1.385441
C14	H28	1.081067
C15	H31	1.089567
C15	H30	1.090080
C15	H29	1.090340
C16	H32	1.081492
C16	C18	1.386163
C17	H33	1.081130
C17	C18	1.385298

Solvation input


CPCM Dielectric	-0.02481255Eh
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	-4428.05545103	Eh
Nuclear Repulsion	2245.16134330	Eh
Electronic Energy	-6673.21679433	Eh
One Electron Energy	-10602.12778851	Eh
Two Electron Energy	3928.91099419	Eh
Potential Energy	-8847.46908879	Eh
Kinetic Energy	4419.41363776	Eh
Virial Ratio	2.00195542
Dispersion correction	-0.018162946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.79851	80.62672	-1.17179
y	-6.31581	4.96548	-1.35033
z	7.83645	-6.98867	0.84778
μ [Debye]			5.02943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05545103	Eh
Final Single Point Energy	-4428.07361397
CPCM Dielectric	-0.02481255	Eh
Nuclear Repulsion	2245.1613433	Eh
Dispersion correction	-0.018162946	Eh

Report data

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