Profenofos_CONF491_gas

Title:	Profenofos_CONF491_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395675
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_CONF491_gas
Br	4.833125	0.383154	-0.522960
Cl	0.352786	0.084609	2.664091
S	-1.850281	-1.743475	0.495417
P	-2.198041	0.082483	-0.400910
O	-1.080792	1.024053	0.319729
O	-3.516561	0.642154	0.293770
O	-2.182927	0.097759	-1.875508
C	-2.563084	-2.835270	-0.791893
C	-4.077613	-2.780653	-0.907016
C	-4.812203	-3.089215	0.387144
C	0.251169	0.850731	0.087758
C	-4.321178	1.646019	-0.346752
C	1.060252	0.432414	1.138171
C	0.816628	1.117701	-1.148709
C	-3.690798	3.019732	-0.297997
C	2.427666	0.296161	0.962945
C	2.181673	0.980491	-1.336938
C	2.977919	0.570555	-0.278810
H	-2.233732	-3.831510	-0.490657
H	-2.082324	-2.600370	-1.740154
H	-4.379782	-1.804731	-1.292982
H	-4.362937	-3.503375	-1.676887
H	-4.520918	-4.062565	0.787202
H	-4.603182	-2.340395	1.151309
H	-5.889938	-3.108622	0.225793
H	-4.528323	1.350021	-1.377143
H	-5.262585	1.635338	0.200748
H	0.184827	1.437273	-1.965838
H	-2.790362	3.076556	-0.908911
H	-4.396906	3.754621	-0.685603
H	-3.434110	3.303517	0.721728
H	3.042662	-0.027847	1.790556
H	2.612828	1.193089	-2.304937

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	1.880563
Cl2	C13	1.717530
S3	P4	2.063604
S3	C8	1.832286
P4	O7	1.474755
P4	O5	1.629147
P4	O6	1.591951
O5	C11	1.363074
O6	C12	1.437158
C8	H19	1.091655
C8	C9	1.519880
C8	H20	1.088810
C9	H21	1.092108
C9	H22	1.093818
C9	C10	1.519764
C10	H25	1.089919
C10	H24	1.090124
C10	H23	1.091927
C11	C13	1.390314
C11	C14	1.385593
C12	C15	1.512231
C12	H27	1.089090
C12	H26	1.091893
C13	C16	1.385312
C14	C17	1.384776
C14	H28	1.081202
C15	H31	1.089156
C15	H30	1.090362
C15	H29	1.089601
C16	H32	1.080806
C16	C18	1.385650
C17	H33	1.080794
C17	C18	1.386250

Total SCF energy

	Value	Units
Total Energy	-4428.04615885	Eh
Nuclear Repulsion	2244.20953168	Eh
Electronic Energy	-6672.25569054	Eh
One Electron Energy	-10600.36454516	Eh
Two Electron Energy	3928.10885462	Eh
Potential Energy	-8847.51641234	Eh
Kinetic Energy	4419.47025349	Eh
Virial Ratio	2.00194048
Dispersion correction	-0.016959896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.45880	82.52121	-0.93759
y	-8.89276	8.87661	-0.01615
z	-5.47848	5.26466	-0.21382
μ [Debye]			2.44469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04615885	Eh
Final Single Point Energy	-4428.06311875
Nuclear Repulsion	2244.20953168	Eh
Dispersion correction	-0.016959896	Eh

Report data

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