DDT_CONF1_gas

Title:	DDT_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413287
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H9Cl5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
DDT_CONF1_gas
Cl	0.488808	2.000139	-1.755129
Cl	1.487875	2.991164	0.727313
Cl	-1.331741	3.067728	0.215084
Cl	4.774343	-2.815420	-0.208759
Cl	-5.088983	-2.430025	-0.079789
C	-0.012976	0.736621	0.659171
C	1.187142	-0.157827	0.423952
C	-1.317197	0.007186	0.402257
C	0.138409	2.113113	-0.022704
C	2.241339	-0.159142	1.330187
C	-2.003489	-0.015669	-0.807380
C	1.260573	-1.005422	-0.676416
C	-1.830521	-0.740487	1.458130
C	3.349136	-0.969958	1.144235
C	-3.160474	-0.764008	-0.957577
C	2.361127	-1.819379	-0.878619
C	-2.983284	-1.494177	1.323783
C	3.403204	-1.795593	0.034399
C	-3.646286	-1.501619	0.107767
H	-0.021744	0.993474	1.722919
H	2.204811	0.480616	2.202510
H	-1.657395	0.553743	-1.657147
H	0.443523	-1.053642	-1.383072
H	-1.315660	-0.742342	2.411406
H	4.160334	-0.960566	1.858700
H	-3.683277	-0.766442	-1.903781
H	2.404674	-2.474594	-1.737289
H	-3.363134	-2.066131	2.158781

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	C9	1.771112
Cl2	C9	1.776107
Cl3	C9	1.768947
Cl4	C18	1.726034
Cl5	C19	1.725830
C6	C9	1.543568
C6	C8	1.516269
C6	H20	1.094354
C6	C7	1.515140
C7	C10	1.390178
C7	C12	1.390906
C8	C13	1.391900
C8	C11	1.390950
C10	C14	1.385357
C10	H21	1.082392
C11	H22	1.079868
C11	C15	1.386068
C12	C16	1.383702
C12	H23	1.081323
C13	C17	1.383821
C13	H24	1.083430
C14	H25	1.081014
C14	C18	1.384317
C15	C19	1.383850
C15	H26	1.081032
C16	H27	1.080980
C16	C18	1.385674
C17	C19	1.385035
C17	H28	1.081036

Total SCF energy

	Value	Units
Total Energy	-2839.99125142	Eh
Nuclear Repulsion	2049.08403095	Eh
Electronic Energy	-4889.07528237	Eh
One Electron Energy	-7985.89548360	Eh
Two Electron Energy	3096.82020122	Eh
Potential Energy	-5674.37995321	Eh
Kinetic Energy	2834.38870178	Eh
Virial Ratio	2.00197663
Dispersion correction	-0.016849522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.21369	1.18796	-0.02573
y	-9.45276	9.48557	0.03282
z	4.88894	-4.51779	0.37115
μ [Debye]			0.94933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2839.99125142	Eh
Final Single Point Energy	-2840.00810095
Nuclear Repulsion	2049.08403095	Eh
Dispersion correction	-0.016849522	Eh

Report data

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