tecnazene_CONF1_gas

Title:	tecnazene_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397619
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6HCl4NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

14
tecnazene_CONF1_gas
Cl	-2.672401	1.023386	-0.124626
Cl	2.672255	1.023423	0.126525
Cl	2.667469	-2.121574	0.125760
Cl	-2.667496	-2.121609	-0.125851
O	0.194838	2.805754	-1.059220
O	-0.194672	2.807255	1.058038
N	0.000117	2.275163	-0.000325
C	-0.000023	0.812225	0.000364
C	-1.211595	0.145963	-0.052554
C	1.211532	0.145972	0.053460
C	1.201034	-1.245399	0.055346
C	-1.201085	-1.245422	-0.055133
C	-0.000006	-1.931295	-0.000191
H	0.000020	-3.011790	-0.000627

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	1.705585
Cl2	C10	1.705570
Cl3	C11	1.709699
Cl4	C12	1.709698
O5	N7	1.200292
O6	N7	1.200499
N7	C8	1.462938
C8	C9	1.383695
C8	C10	1.383683
C9	C12	1.391427
C10	C11	1.391412
C11	C13	1.384209
C12	C13	1.384208
C13	H14	1.080495

Total SCF energy

	Value	Units
Total Energy	-2275.20698936	Eh
Nuclear Repulsion	1225.93597343	Eh
Electronic Energy	-3501.14296279	Eh
One Electron Energy	-5572.26137373	Eh
Two Electron Energy	2071.11841094	Eh
Potential Energy	-4546.31979462	Eh
Kinetic Energy	2271.11280526	Eh
Virial Ratio	2.00180272
Dispersion correction	-0.006910457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00019	-0.00016	0.00004
y	0.23335	-1.57110	-1.33774
z	-0.00210	0.00211	0.00001
μ [Debye]			3.40028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2275.20698936	Eh
Final Single Point Energy	-2275.21389982
Nuclear Repulsion	1225.93597343	Eh
Dispersion correction	-0.006910457	Eh

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