Profenofos_CONF852_gas

Title:	Profenofos_CONF852_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395566
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_CONF852_gas
Br	4.700473	-0.454283	-0.448004
Cl	0.349924	1.432923	2.348276
S	-1.998739	-1.096248	1.190562
P	-2.269173	0.204506	-0.390326
O	-1.049702	1.269899	-0.186433
O	-3.500043	1.111822	0.041572
O	-2.332411	-0.410302	-1.729590
C	-2.589332	-2.642704	0.414144
C	-4.099324	-2.730787	0.285373
C	-4.529847	-4.087706	-0.254664
C	0.247329	0.860674	-0.277424
C	-4.127169	2.018201	-0.881873
C	1.038370	0.907339	0.865271
C	0.794903	0.422153	-1.472320
C	-5.624942	1.915908	-0.721640
C	2.369341	0.527338	0.817450
C	2.123423	0.034864	-1.531146
C	2.900278	0.086643	-0.384217
H	-2.209911	-3.424612	1.075122
H	-2.095619	-2.759940	-0.549634
H	-4.558772	-2.547579	1.258698
H	-4.452875	-1.942292	-0.381731
H	-4.217893	-4.898144	0.405990
H	-5.613724	-4.143269	-0.352155
H	-4.100828	-4.278097	-1.239198
H	-3.774485	3.025129	-0.652170
H	-3.836756	1.784171	-1.908253
H	0.177401	0.382717	-2.358987
H	-5.931114	2.134581	0.300725
H	-6.114936	2.633149	-1.380331
H	-5.982019	0.920285	-0.983126
H	2.969283	0.567972	1.715455
H	2.539910	-0.308140	-2.467647

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	1.880790
Cl2	C13	1.717411
S3	P4	2.065019
S3	C8	1.828429
P4	O7	1.474997
P4	O5	1.632098
P4	O6	1.588962
O5	C11	1.363097
O6	C12	1.437901
C8	C9	1.518030
C8	H19	1.091894
C8	H20	1.089204
C9	H21	1.091796
C9	H22	1.091673
C9	C10	1.522570
C10	H24	1.089670
C10	H25	1.090694
C10	H23	1.091141
C11	C14	1.385610
C11	C13	1.390567
C12	C15	1.509789
C12	H27	1.092047
C12	H26	1.091354
C13	C16	1.384981
C14	H28	1.081223
C14	C17	1.385070
C15	H31	1.089561
C15	H29	1.089399
C15	H30	1.090139
C16	H32	1.080738
C16	C18	1.385680
C17	H33	1.080809
C17	C18	1.386229

Total SCF energy

	Value	Units
Total Energy	-4428.04680011	Eh
Nuclear Repulsion	2221.05508504	Eh
Electronic Energy	-6649.10188516	Eh
One Electron Energy	-10554.04642070	Eh
Two Electron Energy	3904.94453554	Eh
Potential Energy	-8847.51414800	Eh
Kinetic Energy	4419.46734789	Eh
Virial Ratio	2.00194129
Dispersion correction	-0.015992516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-86.12437	85.20954	-0.91484
y	-9.69401	9.59737	-0.09664
z	-5.74602	5.59160	-0.15441
μ [Debye]			2.37098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04680011	Eh
Final Single Point Energy	-4428.06279263
Nuclear Repulsion	2221.05508504	Eh
Dispersion correction	-0.015992516	Eh

Report data

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