bifenox_CONF9_gas

Title:	bifenox_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365150
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_CONF9_gas
Cl	-1.948522	0.737966	2.352210
Cl	-5.788441	2.339054	-1.041255
O	-1.107770	-0.970346	0.107971
O	4.283681	-2.206868	-0.608185
O	3.590343	-2.659992	1.476249
O	4.941713	0.241265	0.507259
O	4.389262	1.789324	-0.866876
N	4.145082	0.820698	-0.190837
C	2.492477	-0.975774	0.205366
C	0.147837	-0.477849	0.000058
C	2.775941	0.331364	-0.183093
C	1.172250	-1.366787	0.310218
C	0.438778	0.816948	-0.407717
C	1.759914	1.217010	-0.492000
C	-2.172390	-0.166039	-0.169891
C	3.532405	-2.022580	0.465804
C	-2.694582	0.671624	0.809171
C	-2.763808	-0.214677	-1.420433
C	-3.812547	1.445144	0.542716
C	-3.880257	0.554891	-1.698970
C	-4.395965	1.380194	-0.712250
C	5.358909	-3.130711	-0.484165
H	0.926914	-2.373866	0.620873
H	-0.344753	1.521244	-0.651292
H	1.995150	2.229253	-0.786698
H	-2.350741	-0.871160	-2.174744
H	-4.219695	2.090059	1.308131
H	-4.344133	0.511888	-2.673810
H	5.862458	-3.131540	-1.446344
H	5.000522	-4.134996	-0.256774
H	6.057233	-2.817509	0.292023

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	1.715219
Cl2	C21	1.722395
O3	C10	1.353051
O3	C15	1.362913
O4	C22	1.423019
O4	C16	1.323567
O5	C16	1.196098
O6	N8	1.207353
O7	N8	1.206188
N8	C11	1.453979
C9	C12	1.380900
C9	C11	1.392789
C9	C16	1.498359
C10	C13	1.388318
C10	C12	1.391342
C11	C14	1.382788
C12	H23	1.082083
C13	H24	1.081334
C13	C14	1.382951
C14	H25	1.080194
C15	C17	1.390297
C15	C18	1.384195
C17	C19	1.385344
C18	C20	1.384296
C18	H26	1.081933
C19	H27	1.080530
C19	C21	1.385473
C20	H28	1.080437
C20	C21	1.385892
C22	H30	1.090292
C22	H29	1.085979
C22	H31	1.090055

Total SCF energy

	Value	Units
Total Energy	-1890.19339380	Eh
Nuclear Repulsion	1977.40997915	Eh
Electronic Energy	-3867.60337295	Eh
One Electron Energy	-6524.16022543	Eh
Two Electron Energy	2656.55685248	Eh
Potential Energy	-3775.39562087	Eh
Kinetic Energy	1885.20222707	Eh
Virial Ratio	2.00264755
Dispersion correction	-0.015338676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.26372	-19.69817	-1.43445
y	-11.22850	10.93669	-0.29181
z	-7.31698	6.18851	-1.12847
μ [Debye]			4.69803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1890.1933938	Eh
Final Single Point Energy	-1890.20873248
Nuclear Repulsion	1977.40997915	Eh
Dispersion correction	-0.015338676	Eh

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