Profenofos_CONF396_gas

Title:	Profenofos_CONF396_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395691
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_CONF396_gas
Br	4.477826	-0.633051	0.003244
Cl	0.227042	2.735212	-0.946114
S	-2.962588	-1.428808	0.880387
P	-2.442486	0.356085	-0.037209
O	-1.241823	0.976741	0.889173
O	-3.629672	1.305648	0.412466
O	-2.103377	0.251891	-1.465482
C	-2.692089	-2.587200	-0.513481
C	-1.237499	-2.963214	-0.728292
C	-1.086502	-3.985526	-1.846608
C	0.046925	0.595206	0.678117
C	-3.716667	2.666701	-0.054456
C	0.859654	1.339374	-0.169415
C	0.570640	-0.507227	1.333632
C	-3.212476	3.641874	0.983315
C	2.182587	0.979934	-0.369682
C	1.890965	-0.878313	1.141629
C	2.685855	-0.134144	0.283786
H	-3.132314	-2.160358	-1.413216
H	-3.285690	-3.461839	-0.240082
H	-0.664901	-2.067578	-0.972323
H	-0.823785	-3.361272	0.201087
H	-0.039070	-4.247430	-1.993134
H	-1.628671	-4.906857	-1.627603
H	-1.462002	-3.594507	-2.792784
H	-3.177063	2.778502	-0.997610
H	-4.773871	2.831435	-0.260653
H	-0.066092	-1.075302	1.998508
H	-3.723338	3.504185	1.935676
H	-2.140965	3.543438	1.145301
H	-3.407820	4.659454	0.643220
H	2.801598	1.567674	-1.032575
H	2.287486	-1.740484	1.658969

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	1.881162
Cl2	C13	1.718087
S3	C8	1.832460
S3	P4	2.073242
P4	O5	1.638594
P4	O6	1.585335
P4	O7	1.471671
O5	C11	1.360509
O6	C12	1.441544
C8	H20	1.091834
C8	H19	1.088814
C8	C9	1.517683
C9	H22	1.092408
C9	H21	1.090680
C9	C10	1.522679
C10	H23	1.089577
C10	H24	1.091220
C10	H25	1.090479
C11	C13	1.390189
C11	C14	1.385401
C12	H26	1.092342
C12	H27	1.089649
C12	C15	1.510675
C13	C16	1.385444
C14	C17	1.384857
C14	H28	1.081756
C15	H31	1.090547
C15	H30	1.088147
C15	H29	1.089463
C16	H32	1.080759
C16	C18	1.386171
C17	H33	1.080837
C17	C18	1.386193

Total SCF energy

	Value	Units
Total Energy	-4428.04510973	Eh
Nuclear Repulsion	2271.15997226	Eh
Electronic Energy	-6699.20508199	Eh
One Electron Energy	-10654.10024082	Eh
Two Electron Energy	3954.89515883	Eh
Potential Energy	-8847.51459178	Eh
Kinetic Energy	4419.46948205	Eh
Virial Ratio	2.00194042
Dispersion correction	-0.018335461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.62379	61.25633	-0.36746
y	-5.43926	5.22419	-0.21506
z	-2.24477	2.66210	0.41733
μ [Debye]			1.51540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04510973	Eh
Final Single Point Energy	-4428.06344519
Nuclear Repulsion	2271.15997226	Eh
Dispersion correction	-0.018335461	Eh

Report data

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