Profenofos_CONF139_gas

Title:	Profenofos_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395745
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_CONF139_gas
Br	4.418131	0.495178	1.319422
Cl	0.175303	2.192704	-1.750740
S	-2.776135	-1.731028	0.851027
P	-2.402316	-0.139464	-0.431335
O	-0.979523	-0.434662	-1.156357
O	-1.971779	1.008497	0.582781
O	-3.476503	0.097987	-1.404326
C	-3.800193	-2.769830	-0.258528
C	-3.059729	-3.391503	-1.430741
C	-1.900965	-4.289680	-1.034119
C	0.228486	-0.223249	-0.563399
C	-2.947187	1.910572	1.131477
C	0.899858	0.975651	-0.779404
C	0.818445	-1.203070	0.216810
C	-3.187861	3.086851	0.214260
C	2.151603	1.190690	-0.226316
C	2.067875	-0.999444	0.779181
C	2.724992	0.199562	0.555127
H	-4.636990	-2.163349	-0.599540
H	-4.195128	-3.542347	0.403784
H	-3.795180	-3.971051	-1.996170
H	-2.719982	-2.607488	-2.109423
H	-1.439780	-4.739435	-1.912530
H	-1.126811	-3.732606	-0.507400
H	-2.227991	-5.098639	-0.379177
H	-3.877952	1.377980	1.342765
H	-2.531724	2.233446	2.084988
H	0.293643	-2.133751	0.383823
H	-3.862803	3.793413	0.697713
H	-2.257210	3.606748	-0.007729
H	-3.641947	2.771791	-0.723361
H	2.661216	2.126893	-0.405782
H	2.516628	-1.773259	1.385708

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	1.881025
Cl2	C13	1.717467
S3	P4	2.077804
S3	C8	1.832735
P4	O7	1.468663
P4	O6	1.591103
P4	O5	1.623927
O5	C11	1.362197
O6	C12	1.437438
C8	H20	1.091519
C8	C9	1.519489
C8	H19	1.088273
C9	H22	1.091200
C9	H21	1.093835
C9	C10	1.518804
C10	H25	1.091013
C10	H24	1.089531
C10	H23	1.089301
C11	C13	1.390956
C11	C14	1.384495
C12	H27	1.089055
C12	H26	1.092987
C12	C15	1.510908
C13	C16	1.385285
C14	C17	1.385208
C14	H28	1.081424
C15	H29	1.090185
C15	H30	1.088891
C15	H31	1.088389
C16	C18	1.386277
C16	H32	1.080921
C17	H33	1.080761
C17	C18	1.385503

Total SCF energy

	Value	Units
Total Energy	-4428.04403423	Eh
Nuclear Repulsion	2266.83346994	Eh
Electronic Energy	-6694.87750417	Eh
One Electron Energy	-10645.30089914	Eh
Two Electron Energy	3950.42339497	Eh
Potential Energy	-8847.51665058	Eh
Kinetic Energy	4419.47261635	Eh
Virial Ratio	2.00193947
Dispersion correction	-0.018001443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.99080	67.69847	-0.29232
y	-20.26932	19.80155	-0.46777
z	-11.81171	12.63234	0.82063
μ [Debye]			2.51329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04403423	Eh
Final Single Point Energy	-4428.06203568
Nuclear Repulsion	2266.83346994	Eh
Dispersion correction	-0.018001443	Eh

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