Profenofos_CONF794_gas

Title:	Profenofos_CONF794_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395588
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_CONF794_gas
Br	4.264748	1.764673	1.052493
Cl	0.257181	-1.981298	1.437595
S	-3.288892	-1.783204	-1.704078
P	-1.982337	-0.248788	-1.297978
O	-0.549027	-1.029548	-1.222204
O	-2.139520	0.194443	0.231242
O	-2.089437	0.830273	-2.292080
C	-2.895987	-3.065239	-0.452650
C	-3.438673	-2.807963	0.943037
C	-4.948066	-2.640303	0.998389
C	0.531116	-0.372647	-0.709805
C	-2.590485	1.510434	0.590565
C	1.024701	-0.733031	0.538734
C	1.154830	0.638797	-1.423457
C	-1.441418	2.489901	0.642830
C	2.139209	-0.101364	1.066329
C	2.266375	1.282011	-0.904772
C	2.750153	0.908100	0.339448
H	-1.819139	-3.223637	-0.443903
H	-3.347787	-3.963751	-0.878418
H	-3.141925	-3.664358	1.556214
H	-2.943764	-1.940840	1.379090
H	-5.461955	-3.517734	0.601909
H	-5.285239	-2.498171	2.024795
H	-5.275181	-1.776494	0.420004
H	-3.360887	1.852799	-0.103104
H	-3.051655	1.394500	1.570919
H	0.767476	0.916829	-2.394482
H	-0.649210	2.137943	1.303868
H	-1.019917	2.657633	-0.347274
H	-1.795180	3.449170	1.022191
H	2.512556	-0.397813	2.036381
H	2.744378	2.067817	-1.472372

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	1.880465
Cl2	C13	1.719072
S3	P4	2.055830
S3	C8	1.834137
P4	O6	1.599898
P4	O7	1.471082
P4	O5	1.633923
O5	C11	1.364104
O6	C12	1.436772
C8	H19	1.088471
C8	H20	1.092120
C8	C9	1.519421
C9	C10	1.519684
C9	H21	1.094284
C9	H22	1.089486
C10	H24	1.089677
C10	H23	1.091404
C10	H25	1.089816
C11	C13	1.390091
C11	C14	1.386123
C12	H27	1.089593
C12	H26	1.091746
C12	C15	1.510775
C13	C16	1.385456
C14	H28	1.081774
C14	C17	1.385024
C15	H29	1.090156
C15	H31	1.090532
C15	H30	1.089084
C16	H32	1.080866
C16	C18	1.385867
C17	H33	1.080809
C17	C18	1.386338

Total SCF energy

	Value	Units
Total Energy	-4428.04443408	Eh
Nuclear Repulsion	2287.40546293	Eh
Electronic Energy	-6715.44989701	Eh
One Electron Energy	-10686.18878355	Eh
Two Electron Energy	3970.73888654	Eh
Potential Energy	-8847.50460429	Eh
Kinetic Energy	4419.46017020	Eh
Virial Ratio	2.00194238
Dispersion correction	-0.019752587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.41779	67.22985	-0.18794
y	-19.31189	19.07655	-0.23534
z	-4.74698	5.81028	1.06329
μ [Debye]			2.80900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04443408	Eh
Final Single Point Energy	-4428.06418667
Nuclear Repulsion	2287.40546293	Eh
Dispersion correction	-0.019752587	Eh

Report data

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