Profenofos_CONF585_gas

Title:	Profenofos_CONF585_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395647
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_CONF585_gas
Br	4.241881	-1.250324	-0.351968
Cl	0.168178	0.584588	2.862019
S	-2.873075	-0.591660	1.023882
P	-2.352018	0.995046	-0.206676
O	-0.980054	1.637319	0.383315
O	-3.293787	2.176057	0.282205
O	-2.314641	0.642718	-1.637920
C	-2.564107	-2.019027	-0.075884
C	-1.105220	-2.432632	-0.144151
C	-0.925058	-3.705888	-0.958213
C	0.200018	0.980840	0.196748
C	-4.655090	2.240894	-0.167883
C	0.855200	0.435924	1.295785
C	0.767921	0.864750	-1.063457
C	-4.773627	2.991473	-1.474576
C	2.064792	-0.223597	1.137863
C	1.972039	0.203733	-1.232941
C	2.610974	-0.340948	-0.129707
H	-2.965428	-1.793323	-1.062835
H	-3.174090	-2.815651	0.354903
H	-0.520138	-1.629243	-0.594667
H	-0.716950	-2.570975	0.866995
H	-1.465019	-4.545230	-0.517264
H	-1.285524	-3.578631	-1.979829
H	0.126974	-3.983735	-1.013417
H	-5.076925	1.234815	-0.251255
H	-5.194683	2.752560	0.628154
H	0.260487	1.291113	-1.917075
H	-4.256688	2.473607	-2.280511
H	-5.825088	3.080890	-1.748652
H	-4.363997	3.997294	-1.388679
H	2.560254	-0.641091	2.002969
H	2.400737	0.116478	-2.221240

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	1.880485
Cl2	C13	1.716738
S3	P4	2.074466
S3	C8	1.828202
P4	O7	1.474446
P4	O6	1.587678
P4	O5	1.625697
O5	C11	1.363210
O6	C12	1.435245
C8	C9	1.517920
C8	H20	1.091910
C8	H19	1.089070
C9	H21	1.091201
C9	C10	1.521951
C9	H22	1.091929
C10	H25	1.089503
C10	H23	1.091095
C10	H24	1.090793
C11	C13	1.390712
C11	C14	1.387122
C12	H26	1.094116
C12	H27	1.089329
C12	C15	1.511577
C13	C16	1.386730
C14	C17	1.384041
C14	H28	1.080712
C15	H31	1.089427
C15	H29	1.088551
C15	H30	1.090268
C16	C18	1.385215
C16	H32	1.080829
C17	H33	1.080801
C17	C18	1.386377

Total SCF energy

	Value	Units
Total Energy	-4428.04718044	Eh
Nuclear Repulsion	2282.59144593	Eh
Electronic Energy	-6710.63862636	Eh
One Electron Energy	-10676.92074905	Eh
Two Electron Energy	3966.28212269	Eh
Potential Energy	-8847.52034139	Eh
Kinetic Energy	4419.47316095	Eh
Virial Ratio	2.00194005
Dispersion correction	-0.018504015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.04640	64.30552	-0.74088
y	3.91760	-4.22119	-0.30359
z	-11.15321	10.96430	-0.18892
μ [Debye]			2.09101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04718044	Eh
Final Single Point Energy	-4428.06568445
Nuclear Repulsion	2282.59144593	Eh
Dispersion correction	-0.018504015	Eh

Report data

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