Profenofos_CONF90_gas

Title:	Profenofos_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395552
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_CONF90_gas
Br	4.852681	0.118485	0.103911
Cl	-0.116977	1.174031	2.236334
S	-1.969531	-1.445819	0.452675
P	-2.119893	-0.000863	-1.035320
O	-1.037768	1.096782	-0.505801
O	-3.460045	0.821813	-0.832602
O	-1.941647	-0.499184	-2.405798
C	-2.563269	-2.901444	-0.487511
C	-4.059562	-2.917814	-0.749999
C	-4.910738	-2.907875	0.509079
C	0.289930	0.819083	-0.397207
C	-3.909892	1.349175	0.422336
C	0.871506	0.861595	0.864042
C	1.072266	0.543166	-1.506557
C	-3.591968	2.820421	0.557078
C	2.231506	0.654822	1.021421
C	2.432422	0.328219	-1.361286
C	3.003225	0.390317	-0.099158
H	-2.268877	-3.747824	0.136050
H	-1.994352	-2.956787	-1.413645
H	-4.326780	-2.081323	-1.399079
H	-4.271374	-3.821567	-1.328756
H	-4.677134	-3.756950	1.153709
H	-4.753594	-2.000054	1.091704
H	-5.970499	-2.963506	0.262167
H	-4.987523	1.184491	0.437163
H	-3.484816	0.779676	1.253801
H	0.614418	0.504267	-2.485523
H	-3.992108	3.389621	-0.280966
H	-4.050991	3.202531	1.469557
H	-2.520938	2.999860	0.621884
H	2.669437	0.696491	2.008609
H	3.036632	0.117832	-2.232279

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	1.880324
Cl2	C13	1.719855
S3	P4	2.079576
S3	C8	1.831753
P4	O7	1.469117
P4	O5	1.629788
P4	O6	1.585528
O5	C11	1.360769
O6	C12	1.433647
C8	H19	1.091721
C8	C9	1.519230
C8	H20	1.088326
C9	H21	1.091983
C9	H22	1.093889
C9	C10	1.519828
C10	H25	1.089566
C10	H24	1.090085
C10	H23	1.091351
C11	C13	1.389528
C11	C14	1.385221
C12	H27	1.093779
C12	H26	1.090243
C12	C15	1.511223
C13	C16	1.384602
C14	H28	1.081440
C14	C17	1.384677
C15	H31	1.087889
C15	H30	1.090563
C15	H29	1.089228
C16	H32	1.080768
C16	C18	1.386077
C17	H33	1.080723
C17	C18	1.386593

Total SCF energy

	Value	Units
Total Energy	-4428.04671087	Eh
Nuclear Repulsion	2256.54765595	Eh
Electronic Energy	-6684.59436682	Eh
One Electron Energy	-10624.62966750	Eh
Two Electron Energy	3940.03530067	Eh
Potential Energy	-8847.51549924	Eh
Kinetic Energy	4419.46878837	Eh
Virial Ratio	2.00194094
Dispersion correction	-0.017774036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.49435	80.81097	-0.68337
y	-10.59354	10.37400	-0.21954
z	-3.73523	4.47024	0.73501
μ [Debye]			2.61131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04671087	Eh
Final Single Point Energy	-4428.06448491
Nuclear Repulsion	2256.54765595	Eh
Dispersion correction	-0.017774036	Eh

Report data

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