Profenofos_CONF654_gas

Title:	Profenofos_CONF654_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395630
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_CONF654_gas
Br	4.541993	-0.683436	-0.137107
Cl	0.226927	2.699498	-0.584899
S	-2.884553	-1.590432	0.924260
P	-2.375024	0.274307	0.186152
O	-1.148177	0.749260	1.160366
O	-3.525160	1.200094	0.770099
O	-2.071632	0.323629	-1.253302
C	-3.216093	-2.527004	-0.619500
C	-2.105340	-3.497965	-0.983835
C	-0.805489	-2.838846	-1.412939
C	0.138460	0.421054	0.857215
C	-3.480997	2.634806	0.648246
C	0.902606	1.248785	0.041853
C	0.707435	-0.723122	1.391915
C	-3.852544	3.108803	-0.738446
C	2.217832	0.926048	-0.251301
C	2.021002	-1.056451	1.108099
C	2.764693	-0.231913	0.278490
H	-3.402084	-1.818054	-1.424844
H	-4.146996	-3.058853	-0.423689
H	-1.925912	-4.178793	-0.147935
H	-2.486640	-4.118721	-1.800514
H	-0.080725	-3.590293	-1.725791
H	-0.959928	-2.150369	-2.242538
H	-0.354325	-2.271258	-0.600307
H	-4.196899	2.995320	1.385789
H	-2.495488	3.005328	0.938091
H	0.109291	-1.357444	2.032445
H	-4.825697	2.722985	-1.039803
H	-3.908287	4.197928	-0.741311
H	-3.116513	2.806125	-1.480706
H	2.797367	1.576862	-0.890639
H	2.450796	-1.954574	1.528517

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	1.880263
Cl2	C13	1.718700
S3	C8	1.835832
S3	P4	2.069221
P4	O6	1.587731
P4	O7	1.471906
P4	O5	1.637018
O5	C11	1.362004
O6	C12	1.440554
C8	H20	1.089856
C8	C9	1.519631
C8	H19	1.088936
C9	H21	1.092909
C9	H22	1.094391
C9	C10	1.519270
C10	H25	1.089071
C10	H24	1.089076
C10	H23	1.089877
C11	C13	1.390638
C11	C14	1.385199
C12	C15	1.511832
C12	H27	1.092028
C12	H26	1.089245
C13	C16	1.385611
C14	C17	1.384600
C14	H28	1.081859
C15	H30	1.090554
C15	H31	1.088258
C15	H29	1.089357
C16	H32	1.080820
C16	C18	1.385860
C17	H33	1.080786
C17	C18	1.386070

Total SCF energy

	Value	Units
Total Energy	-4428.04372903	Eh
Nuclear Repulsion	2281.48839677	Eh
Electronic Energy	-6709.53212579	Eh
One Electron Energy	-10674.90673740	Eh
Two Electron Energy	3965.37461161	Eh
Potential Energy	-8847.51010269	Eh
Kinetic Energy	4419.46637366	Eh
Virial Ratio	2.00194081
Dispersion correction	-0.018776462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.36635	64.85369	-0.51266
y	-4.17327	3.92128	-0.25199
z	-4.42848	4.76539	0.33690
μ [Debye]			1.68570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04372903	Eh
Final Single Point Energy	-4428.06250549
Nuclear Repulsion	2281.48839677	Eh
Dispersion correction	-0.018776462	Eh

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