bifenox_CONF3_gas

Title:	bifenox_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365154
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H9Cl2NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
bifenox_CONF3_gas
Cl	-2.023349	-1.445220	1.446101
Cl	-5.990269	2.127060	0.882012
O	-1.200166	-0.489917	-1.222075
O	4.035148	-2.246144	-0.067050
O	3.543867	-2.194797	-2.254886
O	4.851571	0.361501	-0.401608
O	4.162410	1.356279	1.367606
N	3.987471	0.703430	0.368953
C	2.360368	-0.787954	-0.747795
C	0.033848	-0.178285	-0.758030
C	2.621044	0.332978	0.037032
C	1.061776	-1.028694	-1.152209
C	0.298371	0.921076	0.046977
C	1.600546	1.173049	0.440117
C	-2.291400	0.144998	-0.709550
C	3.395343	-1.798283	-1.135881
C	-2.804919	-0.221160	0.530659
C	-2.923786	1.129755	-1.449257
C	-3.946072	0.389286	1.024042
C	-4.067606	1.744512	-0.967890
C	-4.568456	1.370635	0.269171
C	5.117052	-3.142017	-0.294632
H	0.835459	-1.890509	-1.765893
H	-0.489670	1.592430	0.359321
H	1.819727	2.039449	1.047254
H	-2.519624	1.405281	-2.414464
H	-4.342922	0.097756	1.985939
H	-4.562039	2.509023	-1.549822
H	5.522516	-3.372747	0.686122
H	5.889021	-2.677262	-0.907447
H	4.783015	-4.059707	-0.778080

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	C17	1.716744
Cl2	C21	1.723167
O3	C10	1.354711
O3	C15	1.362568
O4	C22	1.422989
O4	C16	1.323756
O5	C16	1.196434
O6	N8	1.207207
O7	N8	1.205870
N8	C11	1.454142
C9	C12	1.381249
C9	C11	1.392980
C9	C16	1.497514
C10	C13	1.388021
C10	C12	1.391118
C11	C14	1.381887
C12	H23	1.081921
C13	H24	1.081334
C13	C14	1.383369
C14	H25	1.080419
C15	C17	1.391363
C15	C18	1.384494
C17	C19	1.385028
C18	C20	1.384906
C18	H26	1.082075
C19	H27	1.080613
C19	C21	1.385726
C20	C21	1.385985
C20	H28	1.080549
C22	H31	1.089705
C22	H29	1.086055
C22	H30	1.089714

Total SCF energy

	Value	Units
Total Energy	-1890.19327903	Eh
Nuclear Repulsion	1984.44986739	Eh
Electronic Energy	-3874.64314643	Eh
One Electron Energy	-6538.24597856	Eh
Two Electron Energy	2663.60283213	Eh
Potential Energy	-3775.38644236	Eh
Kinetic Energy	1885.19316333	Eh
Virial Ratio	2.00265231
Dispersion correction	-0.015447074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.92874	-19.40537	-1.47663
y	-4.68448	4.72096	0.03647
z	-6.02948	6.17590	0.14641
μ [Debye]			3.77285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1890.19327903	Eh
Final Single Point Energy	-1890.20872611
Nuclear Repulsion	1984.44986739	Eh
Dispersion correction	-0.015447074	Eh

Report data

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