Profenofos_CONF455_gas

Title:	Profenofos_CONF455_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395679
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_CONF455_gas
Br	4.776265	1.000461	-0.640905
Cl	0.233866	1.445903	2.437411
S	-3.717359	-0.967799	0.768607
P	-2.086162	-0.247047	-0.271250
O	-0.847975	-0.648706	0.704589
O	-2.132028	1.329194	-0.045898
O	-1.959220	-0.722700	-1.661437
C	-3.912907	-2.584926	-0.065484
C	-2.899601	-3.627561	0.371687
C	-3.165899	-4.972177	-0.290810
C	0.420116	-0.265124	0.367330
C	-2.644460	2.212205	-1.056048
C	1.057850	0.711301	1.123641
C	1.089783	-0.856867	-0.691719
C	-4.154838	2.203975	-1.122519
C	2.360059	1.087045	0.831556
C	2.388726	-0.487101	-0.994835
C	3.014219	0.485891	-0.231511
H	-3.886809	-2.423280	-1.142637
H	-4.926517	-2.894654	0.196343
H	-1.893193	-3.289060	0.119049
H	-2.927683	-3.727841	1.458315
H	-4.157186	-5.353326	-0.040767
H	-3.102753	-4.899163	-1.377206
H	-2.438028	-5.716141	0.031457
H	-2.275224	3.197672	-0.775797
H	-2.211440	1.953851	-2.023918
H	0.590148	-1.613396	-1.280169
H	-4.598350	2.428143	-0.153343
H	-4.487387	2.964311	-1.829660
H	-4.541894	1.244089	-1.462758
H	2.842782	1.845761	1.431145
H	2.900367	-0.955796	-1.823245

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	1.880742
Cl2	C13	1.715978
S3	C8	1.830040
S3	P4	2.064362
P4	O6	1.592929
P4	O5	1.626868
P4	O7	1.474781
O5	C11	1.367089
O6	C12	1.436210
C8	H19	1.089527
C8	H20	1.091737
C8	C9	1.518221
C9	H22	1.091607
C9	C10	1.522435
C9	H21	1.091451
C10	H25	1.089557
C10	H24	1.090676
C10	H23	1.091076
C11	C14	1.385712
C11	C13	1.390006
C12	H27	1.091341
C12	H26	1.089046
C12	C15	1.511862
C13	C16	1.386451
C14	C17	1.384146
C14	H28	1.080854
C15	H30	1.090297
C15	H31	1.089475
C15	H29	1.089154
C16	H32	1.080823
C16	C18	1.385432
C17	H33	1.080608
C17	C18	1.385864

Total SCF energy

	Value	Units
Total Energy	-4428.04607283	Eh
Nuclear Repulsion	2223.58181592	Eh
Electronic Energy	-6651.62788875	Eh
One Electron Energy	-10559.07417895	Eh
Two Electron Energy	3907.44629020	Eh
Potential Energy	-8847.52311884	Eh
Kinetic Energy	4419.47704601	Eh
Virial Ratio	2.00193892
Dispersion correction	-0.016537085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.80339	75.03001	-0.77338
y	-27.16372	26.99624	-0.16748
z	-5.29044	5.04458	-0.24587
μ [Debye]			2.10620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04607283	Eh
Final Single Point Energy	-4428.06260991
Nuclear Repulsion	2223.58181592	Eh
Dispersion correction	-0.016537085	Eh

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