Profenofos_CONF86_gas

Title:	Profenofos_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395565
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_CONF86_gas
Br	4.241060	-0.429293	1.121037
Cl	0.516180	0.666934	-2.773973
S	-2.477570	-1.600800	0.540693
P	-2.783820	0.360710	-0.036274
O	-1.357520	0.927475	-0.600513
O	-2.937926	1.043768	1.400589
O	-3.838203	0.619658	-1.025850
C	-2.876128	-2.422035	-1.051622
C	-1.820945	-2.277503	-2.133883
C	-0.455163	-2.822786	-1.751733
C	-0.113665	0.628093	-0.153027
C	-3.719702	2.241994	1.559738
C	0.891215	0.480984	-1.106855
C	0.210762	0.481194	1.188859
C	-3.058924	3.457190	0.949105
C	2.189623	0.177589	-0.732978
C	1.504172	0.169169	1.573284
C	2.487156	0.014523	0.609945
H	-3.844362	-2.052363	-1.384959
H	-3.000717	-3.468526	-0.766757
H	-2.196462	-2.811581	-3.012056
H	-1.743599	-1.232481	-2.438378
H	-0.505179	-3.886079	-1.511027
H	0.251356	-2.701237	-2.571949
H	-0.042536	-2.307299	-0.884512
H	-4.712407	2.085085	1.134346
H	-3.829310	2.358700	2.637010
H	-0.544288	0.613719	1.950370
H	-3.009911	3.389255	-0.137166
H	-3.641875	4.345011	1.195739
H	-2.050223	3.601982	1.335184
H	2.949155	0.063270	-1.493395
H	1.732430	0.049546	2.622915

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	1.879991
Cl2	C13	1.718869
S3	P4	2.067414
S3	C8	1.835413
P4	O6	1.598403
P4	O7	1.469026
P4	O5	1.635212
O5	C11	1.355378
O6	C12	1.439530
C8	H19	1.088691
C8	C9	1.518417
C8	H20	1.091702
C9	H22	1.091224
C9	H21	1.094276
C9	C10	1.519451
C10	H25	1.089982
C10	H24	1.089356
C10	H23	1.091345
C11	C14	1.388341
C11	C13	1.393274
C12	H27	1.089105
C12	C15	1.512019
C12	H26	1.091349
C13	C16	1.384809
C14	C17	1.384937
C14	H28	1.080538
C15	H30	1.090361
C15	H29	1.089496
C15	H31	1.089724
C16	C18	1.385120
C16	H32	1.080829
C17	C18	1.384989
C17	H33	1.080804

Total SCF energy

	Value	Units
Total Energy	-4428.04291469	Eh
Nuclear Repulsion	2296.50962609	Eh
Electronic Energy	-6724.55254078	Eh
One Electron Energy	-10704.53999219	Eh
Two Electron Energy	3979.98745142	Eh
Potential Energy	-8847.49998189	Eh
Kinetic Energy	4419.45706720	Eh
Virial Ratio	2.00194274
Dispersion correction	-0.019809883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.18607	60.11323	-0.07284
y	1.08813	-1.13931	-0.05118
z	-9.70792	10.43650	0.72858
μ [Debye]			1.86568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04291469	Eh
Final Single Point Energy	-4428.06272457
Nuclear Repulsion	2296.50962609	Eh
Dispersion correction	-0.019809883	Eh

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