Profenofos_CONF215_gas

Title:	Profenofos_CONF215_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395727
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_CONF215_gas
Br	4.934764	0.368243	-0.012639
Cl	-0.007756	2.715065	-0.611349
S	-2.172626	-2.209809	0.566423
P	-2.073688	-0.268228	-0.134953
O	-1.002865	0.394321	0.906940
O	-3.424634	0.390895	0.384620
O	-1.745179	-0.116273	-1.560662
C	-2.733491	-3.055606	-0.957932
C	-4.181101	-2.787097	-1.333149
C	-5.182905	-3.152663	-0.250591
C	0.335442	0.358267	0.652194
C	-3.775821	1.741150	0.023057
C	0.941811	1.402799	-0.036024
C	1.109276	-0.688855	1.123525
C	-3.479865	2.702261	1.150112
C	2.312450	1.409315	-0.239107
C	2.479429	-0.696092	0.925725
C	3.071830	0.356366	0.245722
H	-2.580931	-4.113195	-0.734353
H	-2.054168	-2.784816	-1.764237
H	-4.296095	-1.740068	-1.620090
H	-4.385640	-3.366862	-2.237745
H	-5.083198	-4.197612	0.048042
H	-5.048929	-2.538371	0.639058
H	-6.203771	-3.007589	-0.602805
H	-3.259955	2.035013	-0.893150
H	-4.843109	1.716135	-0.195000
H	0.632258	-1.499754	1.657290
H	-3.981418	2.401474	2.068566
H	-2.412211	2.777123	1.345702
H	-3.840987	3.695460	0.881198
H	2.769751	2.231236	-0.771495
H	3.072112	-1.517268	1.303116

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	1.880802
Cl2	C13	1.718929
S3	P4	2.066750
S3	C8	1.831284
P4	O7	1.470937
P4	O5	1.634373
P4	O6	1.590426
O5	C11	1.362814
O6	C12	1.441266
C8	H19	1.091676
C8	C9	1.519362
C8	H20	1.088547
C9	H21	1.091709
C9	H22	1.093736
C9	C10	1.519599
C10	H25	1.089619
C10	H23	1.091349
C10	H24	1.089394
C11	C13	1.390099
C11	C14	1.384715
C12	H26	1.091746
C12	H27	1.089623
C12	C15	1.510489
C13	C16	1.385618
C14	C17	1.384376
C14	H28	1.081669
C15	H30	1.088000
C15	H31	1.090490
C15	H29	1.088846
C16	C18	1.385792
C16	H32	1.080794
C17	C18	1.386005
C17	H33	1.080753

Total SCF energy

	Value	Units
Total Energy	-4428.04514675	Eh
Nuclear Repulsion	2237.94371981	Eh
Electronic Energy	-6665.98886656	Eh
One Electron Energy	-10587.77611425	Eh
Two Electron Energy	3921.78724769	Eh
Potential Energy	-8847.52016928	Eh
Kinetic Energy	4419.47502253	Eh
Virial Ratio	2.00193917
Dispersion correction	-0.017340685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.00406	82.19927	-0.80479
y	-16.17196	15.81470	-0.35725
z	0.20424	0.15209	0.35633
μ [Debye]			2.41443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04514675	Eh
Final Single Point Energy	-4428.06248743
Nuclear Repulsion	2237.94371981	Eh
Dispersion correction	-0.017340685	Eh

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