Profenofos_CONF92_gas

Title:	Profenofos_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395547
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_CONF92_gas
Br	4.841018	0.000931	0.058959
Cl	-0.089663	1.158049	2.227063
S	-1.989528	-1.470579	0.551701
P	-2.143583	-0.074108	-0.982191
O	-1.045711	1.032787	-0.505590
O	-3.472438	0.769909	-0.791520
O	-1.985464	-0.623372	-2.335502
C	-2.551202	-2.962764	-0.350737
C	-4.042235	-3.006703	-0.637940
C	-4.915554	-2.972744	0.605218
C	0.280348	0.743795	-0.404031
C	-3.863064	1.385122	0.443933
C	0.877582	0.805571	0.849072
C	1.046842	0.436299	-1.516209
C	-3.609473	2.874437	0.418070
C	2.236962	0.586539	0.994761
C	2.406248	0.209153	-1.382729
C	2.992627	0.290629	-0.128898
H	-2.257667	-3.784289	0.305605
H	-1.965628	-3.041211	-1.264581
H	-4.308942	-2.192926	-1.315363
H	-4.231660	-3.929239	-1.194379
H	-4.684181	-3.801421	1.276501
H	-4.778698	-2.047561	1.165175
H	-5.970096	-3.046847	0.341359
H	-4.926955	1.174167	0.555572
H	-3.350978	0.918096	1.289929
H	0.576876	0.382387	-2.488702
H	-4.105637	3.345296	-0.429597
H	-4.006649	3.322983	1.329240
H	-2.546330	3.101457	0.369855
H	2.687008	0.643305	1.975712
H	2.997630	-0.026232	-2.256132

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	1.880363
Cl2	C13	1.720076
S3	P4	2.080069
S3	C8	1.832072
P4	O7	1.469062
P4	O5	1.630242
P4	O6	1.585741
O5	C11	1.360979
O6	C12	1.434371
C8	H19	1.091719
C8	C9	1.519077
C8	H20	1.088192
C9	H21	1.091910
C9	H22	1.093882
C9	C10	1.519632
C10	H25	1.089574
C10	H24	1.090067
C10	H23	1.091265
C11	C13	1.389522
C11	C14	1.385282
C12	H27	1.093643
C12	H26	1.090335
C12	C15	1.510972
C13	C16	1.384599
C14	H28	1.081442
C14	C17	1.384701
C15	H31	1.088180
C15	H29	1.089232
C15	H30	1.090492
C16	H32	1.080754
C16	C18	1.386074
C17	H33	1.080727
C17	C18	1.386568

Total SCF energy

	Value	Units
Total Energy	-4428.04691485	Eh
Nuclear Repulsion	2255.87533058	Eh
Electronic Energy	-6683.92224543	Eh
One Electron Energy	-10623.29696439	Eh
Two Electron Energy	3939.37471896	Eh
Potential Energy	-8847.51323495	Eh
Kinetic Energy	4419.46632009	Eh
Virial Ratio	2.00194155
Dispersion correction	-0.017649551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.28588	80.64650	-0.63938
y	-9.74088	9.58324	-0.15765
z	-3.04165	3.77002	0.72836
μ [Debye]			2.49585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04691485	Eh
Final Single Point Energy	-4428.0645644
Nuclear Repulsion	2255.87533058	Eh
Dispersion correction	-0.017649551	Eh

Report data

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