Profenofos_CONF609_gas

Title:	Profenofos_CONF609_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395640
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_CONF609_gas
Br	4.958448	0.564871	-0.270893
Cl	0.075058	2.894210	0.718316
S	-2.261949	-2.387779	0.612558
P	-2.055694	-0.482685	-0.174279
O	-0.937886	0.166153	0.821076
O	-3.361941	0.263879	0.336826
O	-1.727436	-0.424502	-1.607012
C	-3.022225	-3.229685	-0.824929
C	-4.478053	-2.867143	-1.067530
C	-5.390871	-3.130995	0.118680
C	0.388017	0.222710	0.517780
C	-3.515509	1.694568	0.334479
C	1.004982	1.467289	0.471180
C	1.145645	-0.917632	0.303176
C	-3.357868	2.332215	-1.028241
C	2.366120	1.575688	0.239115
C	2.505197	-0.823202	0.060399
C	3.108554	0.424427	0.035503
H	-2.921981	-4.289703	-0.583786
H	-2.407030	-3.028501	-1.700616
H	-4.548407	-1.821100	-1.373270
H	-4.811368	-3.452478	-1.929582
H	-5.338071	-4.173254	0.438187
H	-5.124922	-2.507229	0.971437
H	-6.428469	-2.917456	-0.136577
H	-4.522346	1.856708	0.716768
H	-2.815138	2.127642	1.050662
H	0.670346	-1.889142	0.341808
H	-3.999737	1.856586	-1.768073
H	-3.645029	3.381744	-0.957798
H	-2.332576	2.293438	-1.390792
H	2.828032	2.552488	0.214870
H	3.083180	-1.721793	-0.102140

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	1.880349
Cl2	C13	1.721028
S3	P4	2.071482
S3	C8	1.831173
P4	O7	1.471007
P4	O5	1.631324
P4	O6	1.588983
O5	C11	1.361325
O6	C12	1.438909
C8	H20	1.088930
C8	H19	1.091713
C8	C9	1.519779
C9	H21	1.092077
C9	H22	1.094006
C9	C10	1.519852
C10	H25	1.089663
C10	H23	1.091410
C10	H24	1.089499
C11	C13	1.389890
C11	C14	1.385798
C12	H26	1.089107
C12	H27	1.091325
C12	C15	1.512762
C13	C16	1.385027
C14	H28	1.082235
C14	C17	1.384283
C15	H30	1.090383
C15	H29	1.088839
C15	H31	1.088196
C16	H32	1.080782
C16	C18	1.384943
C17	H33	1.080717
C17	C18	1.386087

Total SCF energy

	Value	Units
Total Energy	-4428.04358218	Eh
Nuclear Repulsion	2225.92227962	Eh
Electronic Energy	-6653.96586180	Eh
One Electron Energy	-10563.55383993	Eh
Two Electron Energy	3909.58797812	Eh
Potential Energy	-8847.50509089	Eh
Kinetic Energy	4419.46150871	Eh
Virial Ratio	2.00194188
Dispersion correction	-0.017446872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.11039	83.27767	-0.83273
y	-19.67312	19.36736	-0.30576
z	-4.10497	4.32517	0.22020
μ [Debye]			2.32322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04358218	Eh
Final Single Point Energy	-4428.06102906
Nuclear Repulsion	2225.92227962	Eh
Dispersion correction	-0.017446872	Eh

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