Profenofos_CONF519_water

Title:	Profenofos_CONF519_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395236
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_CONF519_water
Br	4.379042	-0.939960	-0.027837
Cl	-0.166655	0.590079	2.680652
S	-2.573610	-1.354695	-1.158396
P	-2.511155	0.684192	-0.958950
O	-1.302505	1.021673	0.082101
O	-3.742223	1.089493	-0.051188
O	-2.387847	1.349386	-2.274737
C	-2.824465	-1.955521	0.565703
C	-2.043071	-3.242052	0.774400
C	-0.539094	-3.040365	0.847910
C	-0.022424	0.569681	-0.008834
C	-4.373355	2.393368	-0.151537
C	0.651230	0.337339	1.186409
C	0.633573	0.350108	-1.210530
C	-3.486515	3.507734	0.345617
C	1.961843	-0.108068	1.191385
C	1.941633	-0.106395	-1.220338
C	2.597005	-0.330303	-0.020307
H	-3.893334	-2.113417	0.692977
H	-2.505642	-1.193368	1.276279
H	-2.400822	-3.675532	1.711360
H	-2.296345	-3.964416	-0.005723
H	-0.137873	-2.609591	-0.070991
H	-0.276922	-2.376104	1.672211
H	-0.029962	-3.989590	1.015078
H	-4.684470	2.561801	-1.183114
H	-5.269150	2.305309	0.458866
H	0.142419	0.545049	-2.154356
H	-4.065610	4.431233	0.362512
H	-3.131570	3.317291	1.358176
H	-2.627303	3.673791	-0.304485
H	2.462709	-0.280089	2.134432
H	2.430995	-0.271975	-2.170065

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	1.883453
Cl2	C13	1.722085
S3	C8	1.842943
S3	P4	2.049571
P4	O7	1.479521
P4	O6	1.582349
P4	O5	1.630495
O5	C11	1.360578
O6	C12	1.452063
C8	C9	1.519636
C8	H20	1.089699
C8	H19	1.087939
C9	C10	1.519220
C9	H21	1.092605
C9	H22	1.092954
C10	H25	1.090041
C10	H24	1.090619
C10	H23	1.091294
C11	C13	1.391545
C11	C14	1.386585
C12	C15	1.508462
C12	H26	1.090556
C12	H27	1.087564
C13	C16	1.384239
C14	C17	1.385465
C14	H28	1.081685
C15	H29	1.090177
C15	H30	1.089739
C15	H31	1.090162
C16	H32	1.081571
C16	C18	1.386007
C17	C18	1.385540
C17	H33	1.081144

Solvation input


CPCM Dielectric	-0.02462091Eh
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	-4428.05482457	Eh
Nuclear Repulsion	2286.58758480	Eh
Electronic Energy	-6714.64240938	Eh
One Electron Energy	-10685.06548757	Eh
Two Electron Energy	3970.42307819	Eh
Potential Energy	-8847.47198562	Eh
Kinetic Energy	4419.41716105	Eh
Virial Ratio	2.00195448
Dispersion correction	-0.019591865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.69424	61.89964	-0.79460
y	4.30398	-4.85495	-0.55097
z	1.85966	-0.39429	1.46538
μ [Debye]			4.46250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05482457	Eh
Final Single Point Energy	-4428.07441644
CPCM Dielectric	-0.02462091	Eh
Nuclear Repulsion	2286.5875848	Eh
Dispersion correction	-0.019591865	Eh

Report data

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