Profenofos_CONF663_gas

Title:	Profenofos_CONF663_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395626
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_CONF663_gas
Br	4.236081	-1.053653	-0.513995
Cl	0.023288	0.303605	2.751430
S	-2.787635	-0.961901	0.671218
P	-2.463019	0.812755	-0.332217
O	-1.138402	1.496906	0.353212
O	-3.579843	1.743414	0.300690
O	-2.360980	0.709128	-1.799893
C	-2.446809	-2.163729	-0.671835
C	-0.974588	-2.478319	-0.870546
C	-0.299080	-3.087001	0.347402
C	0.086630	0.943369	0.135112
C	-3.708461	3.122074	-0.096403
C	0.750288	0.336280	1.196559
C	0.689422	0.977685	-1.114164
C	-4.562174	3.268372	-1.334778
C	1.993925	-0.247523	1.010727
C	1.929516	0.394456	-1.312219
C	2.568923	-0.224787	-0.249051
H	-2.906584	-1.796033	-1.586924
H	-2.995398	-3.054477	-0.359447
H	-0.907651	-3.173794	-1.712472
H	-0.447683	-1.577159	-1.187952
H	-0.764888	-4.033376	0.628249
H	0.754211	-3.282597	0.147886
H	-0.351891	-2.422567	1.209929
H	-4.166757	3.620312	0.756733
H	-2.723468	3.572065	-0.243274
H	0.177327	1.452077	-1.939178
H	-5.546957	2.826607	-1.187541
H	-4.699374	4.327027	-1.557068
H	-4.097477	2.797500	-2.199088
H	2.489598	-0.722134	1.845868
H	2.382265	0.418327	-2.293470

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	1.880593
Cl2	C13	1.716747
S3	P4	2.064379
S3	C8	1.834215
P4	O6	1.585558
P4	O5	1.640880
P4	O7	1.474864
O5	C11	1.361864
O6	C12	1.440461
C8	H20	1.091773
C8	H19	1.088109
C8	C9	1.518515
C9	H21	1.094077
C9	H22	1.091084
C9	C10	1.519935
C10	H23	1.091548
C10	H24	1.089718
C10	H25	1.090052
C11	C14	1.387525
C11	C13	1.391283
C12	H27	1.092829
C12	H26	1.089090
C12	C15	1.511225
C13	C16	1.386359
C14	C17	1.384635
C14	H28	1.080711
C15	H29	1.089327
C15	H31	1.088437
C15	H30	1.090407
C16	C18	1.384984
C16	H32	1.080929
C17	C18	1.386589
C17	H33	1.080928

Total SCF energy

	Value	Units
Total Energy	-4428.04574138	Eh
Nuclear Repulsion	2311.14301381	Eh
Electronic Energy	-6739.18875520	Eh
One Electron Energy	-10734.06939037	Eh
Two Electron Energy	3994.88063517	Eh
Potential Energy	-8847.51529209	Eh
Kinetic Energy	4419.46955071	Eh
Virial Ratio	2.00194055
Dispersion correction	-0.019976420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.44170	59.16686	-0.27484
y	7.79943	-7.58964	0.20979
z	-7.76753	7.55543	-0.21210
μ [Debye]			1.03103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04574138	Eh
Final Single Point Energy	-4428.0657178
Nuclear Repulsion	2311.14301381	Eh
Dispersion correction	-0.019976420	Eh

Report data

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