Dicofol_CONF3_gas

Title:	Dicofol_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352122
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H9Cl5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Dicofol_CONF3_gas
Cl	0.325829	-1.858342	-1.833283
Cl	-1.165123	-3.173236	0.268628
Cl	1.665619	-2.861321	0.475489
Cl	-5.026375	2.543194	-0.189874
Cl	4.661005	2.940304	-0.378730
O	0.012249	-1.029411	2.048449
C	-0.014686	-0.715933	0.687409
C	-1.316980	0.026476	0.371449
C	1.169884	0.203079	0.416929
C	0.192020	-2.070238	-0.086028
C	-2.244256	-0.279786	-0.616436
C	2.261438	0.225981	1.278042
C	-1.570901	1.132776	1.185939
C	1.174222	1.048739	-0.687456
C	-3.386581	0.490727	-0.789043
C	3.337222	1.065242	1.036758
C	-2.701696	1.908711	1.022163
C	2.245627	1.886581	-0.942439
C	-3.611358	1.581650	0.028038
C	3.325288	1.889933	-0.075094
H	-2.113597	-1.117686	-1.281875
H	2.284787	-0.407241	2.152362
H	-0.863491	1.404704	1.958250
H	0.326030	1.076942	-1.357684
H	-0.798597	-1.495244	2.279349
H	-4.096272	0.233414	-1.562784
H	4.179359	1.076589	1.714551
H	-2.873414	2.763561	1.661294
H	2.234116	2.539412	-1.803859

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	C10	1.765136
Cl2	C10	1.784439
Cl3	C10	1.764258
Cl4	C19	1.724623
Cl5	C20	1.726156
O6	H25	0.963217
O6	C7	1.396934
C7	C8	1.531983
C7	C9	1.523466
C7	C10	1.573237
C8	C11	1.389084
C8	C13	1.397057
C9	C12	1.390514
C9	C14	1.390980
C11	C15	1.388665
C11	H21	1.077941
C12	C16	1.385600
C12	H22	1.079792
C13	H23	1.082053
C13	C17	1.381157
C14	H24	1.081402
C14	C18	1.383801
C15	C19	1.381397
C15	H26	1.080993
C16	H27	1.081077
C16	C20	1.384367
C17	C19	1.386628
C17	H28	1.081085
C18	H29	1.080909
C18	C20	1.384907

Total SCF energy

	Value	Units
Total Energy	-2915.21758264	Eh
Nuclear Repulsion	2267.84510647	Eh
Electronic Energy	-5183.06268910	Eh
One Electron Energy	-8526.50541013	Eh
Two Electron Energy	3343.44272103	Eh
Potential Energy	-5824.59258644	Eh
Kinetic Energy	2909.37500380	Eh
Virial Ratio	2.00200819
Dispersion correction	-0.018417231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.23839	1.80729	-0.43110
y	8.89377	-9.08893	-0.19516
z	5.72696	-5.52753	0.19944
μ [Debye]			1.30528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2915.21758264	Eh
Final Single Point Energy	-2915.23599987
Nuclear Repulsion	2267.84510647	Eh
Dispersion correction	-0.018417231	Eh

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