Profenofos_CONF354_gas

Title:	Profenofos_CONF354_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395704
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_CONF354_gas
Br	4.549576	-0.470995	0.277122
Cl	-0.156256	1.838261	1.969395
S	-2.365482	-0.859400	0.801454
P	-2.367973	0.243873	-0.961566
O	-1.116297	1.253030	-0.696998
O	-3.565643	1.279629	-0.919818
O	-2.327647	-0.547580	-2.198704
C	-3.147564	-2.405358	0.204088
C	-2.150080	-3.391353	-0.375326
C	-2.839674	-4.681828	-0.798608
C	0.153203	0.808777	-0.495363
C	-3.895275	2.106032	0.204234
C	0.751796	1.059178	0.733390
C	0.866976	0.159477	-1.488992
C	-3.368840	3.512394	0.037029
C	2.063466	0.684379	0.968865
C	2.177962	-0.226233	-1.263636
C	2.767011	0.040536	-0.037047
H	-3.928641	-2.161326	-0.515475
H	-3.641096	-2.816455	1.086485
H	-1.652901	-2.935024	-1.231259
H	-1.377120	-3.603306	0.366569
H	-3.329205	-5.171600	0.044956
H	-3.598022	-4.494417	-1.559983
H	-2.123140	-5.388169	-1.216721
H	-4.984237	2.105457	0.255600
H	-3.529175	1.657958	1.132145
H	0.394837	-0.036003	-2.442353
H	-3.722269	3.958740	-0.891436
H	-3.727992	4.128239	0.861915
H	-2.281545	3.542764	0.047408
H	2.516460	0.890675	1.928189
H	2.729885	-0.728689	-2.045278

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	1.880932
Cl2	C13	1.720243
S3	P4	2.079773
S3	C8	1.832617
P4	O6	1.583966
P4	O7	1.469195
P4	O5	1.629444
O5	C11	1.360018
O6	C12	1.433559
C8	H20	1.091421
C8	H19	1.089681
C8	C9	1.517525
C9	H22	1.092154
C9	H21	1.089975
C9	C10	1.523166
C10	H23	1.091383
C10	H24	1.090828
C10	H25	1.089567
C11	C13	1.389550
C11	C14	1.385049
C12	H26	1.090173
C12	H27	1.093535
C12	C15	1.510942
C13	C16	1.384341
C14	C17	1.385006
C14	H28	1.081677
C15	H31	1.087769
C15	H29	1.089121
C15	H30	1.090272
C16	C18	1.386134
C16	H32	1.080770
C17	C18	1.386602
C17	H33	1.080761

Total SCF energy

	Value	Units
Total Energy	-4428.04644611	Eh
Nuclear Repulsion	2256.03999780	Eh
Electronic Energy	-6684.08644392	Eh
One Electron Energy	-10623.61806716	Eh
Two Electron Energy	3939.53162325	Eh
Potential Energy	-8847.51433311	Eh
Kinetic Energy	4419.46788700	Eh
Virial Ratio	2.00194108
Dispersion correction	-0.017266592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.10683	69.62404	-0.48279
y	-8.62661	8.59438	-0.03223
z	-8.32240	9.07391	0.75151
μ [Debye]			2.27188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04644611	Eh
Final Single Point Energy	-4428.06371271
Nuclear Repulsion	2256.0399978	Eh
Dispersion correction	-0.017266592	Eh

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