Chlorfenvinphos_CONF339_gas

Title:	Chlorfenvinphos_CONF339_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386114
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14Cl3O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Chlorfenvinphos_CONF339_gas
Cl	0.244501	-0.640728	2.548106
Cl	-3.680611	2.711517	1.139435
Cl	-1.980879	-3.630288	-0.337316
P	1.793532	-0.331444	-1.350476
O	1.310289	-1.486726	-0.313937
O	1.485243	0.989310	-0.502740
O	3.361725	-0.533978	-1.294908
O	1.208431	-0.391987	-2.691446
C	-0.947246	-0.719830	0.127128
C	-0.022117	-1.807870	-0.238929
C	1.076487	2.196531	-1.161342
C	4.145063	-0.360406	-0.106155
C	-0.889528	-0.100251	1.371707
C	-1.870341	-0.249730	-0.800156
C	0.833242	3.248008	-0.107714
C	4.842560	0.980587	-0.110999
C	-1.733734	0.947140	1.696529
C	-2.719914	0.801399	-0.501747
C	-2.641980	1.391482	0.749157
C	-0.371101	-3.062155	-0.492911
H	1.852041	2.521084	-1.860218
H	0.169256	2.008920	-1.738406
H	3.533941	-0.477179	0.791957
H	4.871525	-1.172996	-0.110076
H	-1.909114	-0.711540	-1.777382
H	0.046498	2.941459	0.580443
H	1.734759	3.455636	0.468446
H	0.518469	4.175724	-0.585163
H	4.130303	1.802484	-0.049621
H	5.506474	1.051082	0.750935
H	5.445267	1.108401	-1.009507
H	-1.681078	1.410781	2.671212
H	-3.430100	1.159130	-1.233391
H	0.354135	-3.805611	-0.793411

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.721061
Cl2	C19	1.724402
Cl3	C20	1.714167
P4	O6	1.599403
P4	O7	1.582194
P4	O8	1.464312
P4	O5	1.625612
O5	C10	1.372613
O6	C11	1.434650
O7	C12	1.434182
C9	C13	1.391469
C9	C10	1.474345
C9	C14	1.390307
C10	C20	1.326472
C11	C15	1.508278
C11	H21	1.093273
C11	H22	1.091453
C12	C16	1.511551
C12	H24	1.089984
C12	H23	1.092571
C13	C17	1.383915
C14	H25	1.081546
C14	C18	1.384086
C15	H28	1.089815
C15	H27	1.089864
C15	H26	1.089265
C16	H31	1.089453
C16	H29	1.089308
C16	H30	1.090267
C17	C19	1.385592
C17	H32	1.080621
C18	C19	1.385291
C18	H33	1.080573
C20	H34	1.081200

Total SCF energy

	Value	Units
Total Energy	-2488.77735417	Eh
Nuclear Repulsion	2330.19909971	Eh
Electronic Energy	-4818.97645388	Eh
One Electron Energy	-8063.52394668	Eh
Two Electron Energy	3244.54749280	Eh
Potential Energy	-4971.55405545	Eh
Kinetic Energy	2482.77670128	Eh
Virial Ratio	2.00241691
Dispersion correction	-0.022160888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.63376	-24.93334	0.70042
y	17.65070	-16.77104	0.87967
z	-7.04388	7.72668	0.68280
μ [Debye]			3.34380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77735417	Eh
Final Single Point Energy	-2488.79951506
Nuclear Repulsion	2330.19909971	Eh
Dispersion correction	-0.022160888	Eh

Report data

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