Profenofos_CONF235_gas

Title:	Profenofos_CONF235_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395723
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_CONF235_gas
Br	4.766241	-0.511924	0.206463
Cl	0.058613	1.812103	1.863663
S	-2.100825	-1.042613	0.967422
P	-2.160925	-0.102199	-0.889955
O	-0.969857	1.004219	-0.736611
O	-3.407585	0.872867	-0.936025
O	-2.059795	-1.003638	-2.045879
C	-2.360842	-2.796760	0.502572
C	-3.802947	-3.261198	0.610460
C	-4.745351	-2.625718	-0.398010
C	0.321775	0.622685	-0.538174
C	-3.746270	1.787058	0.117489
C	0.945343	0.968454	0.655039
C	1.031715	-0.070890	-1.505519
C	-5.028875	1.359339	0.790340
C	2.271829	0.640250	0.879882
C	2.356921	-0.410203	-1.290100
C	2.967537	-0.053100	-0.097796
H	-1.724991	-3.348008	1.195782
H	-1.962270	-2.945605	-0.500004
H	-3.796077	-4.346177	0.467653
H	-4.165914	-3.092271	1.626998
H	-5.742843	-3.056244	-0.315541
H	-4.843148	-1.552038	-0.239357
H	-4.396212	-2.775351	-1.419337
H	-2.936647	1.868997	0.847221
H	-3.854779	2.764853	-0.352133
H	0.544041	-0.340948	-2.432203
H	-5.839573	1.258211	0.069661
H	-4.903549	0.410825	1.311305
H	-5.323211	2.109694	1.524614
H	2.742181	0.920259	1.811782
H	2.901407	-0.950629	-2.051397

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	1.881071
Cl2	C13	1.720118
S3	P4	2.082748
S3	C8	1.833228
P4	O7	1.469347
P4	O5	1.632886
P4	O6	1.583363
O5	C11	1.361344
O6	C12	1.435390
C8	C9	1.518884
C8	H20	1.089116
C8	H19	1.090285
C9	H21	1.094358
C9	H22	1.092534
C9	C10	1.519530
C10	H25	1.089677
C10	H24	1.089736
C10	H23	1.089561
C11	C14	1.385936
C11	C13	1.390018
C12	C15	1.510214
C12	H26	1.093029
C12	H27	1.090139
C13	C16	1.384860
C14	C17	1.384814
C14	H28	1.081434
C15	H30	1.089399
C15	H31	1.090332
C15	H29	1.089420
C16	H32	1.080775
C16	C18	1.385856
C17	H33	1.080786
C17	C18	1.386349

Total SCF energy

	Value	Units
Total Energy	-4428.04585522	Eh
Nuclear Repulsion	2260.73957157	Eh
Electronic Energy	-6688.78542679	Eh
One Electron Energy	-10633.06257599	Eh
Two Electron Energy	3944.27714920	Eh
Potential Energy	-8847.50774384	Eh
Kinetic Energy	4419.46188862	Eh
Virial Ratio	2.00194231
Dispersion correction	-0.018108709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.95419	82.34905	-0.60513
y	-9.40820	9.33316	-0.07503
z	-2.42712	3.22055	0.79343
μ [Debye]			2.54351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04585522	Eh
Final Single Point Energy	-4428.06396393
Nuclear Repulsion	2260.73957157	Eh
Dispersion correction	-0.018108709	Eh

Report data

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