bifenox_CONF7_water

Title:	bifenox_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365134
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_CONF7_water
Cl	-2.621464	2.268424	1.895670
Cl	-5.397024	-1.693413	-0.444007
O	-0.732758	1.837489	-0.263321
O	2.603925	-2.517852	-0.435962
O	2.581349	-1.986386	1.741463
O	5.384065	1.020080	-0.769377
O	4.867805	-0.867354	0.079261
N	4.575195	0.232607	-0.339324
C	2.218699	-0.291383	0.112460
C	0.541138	1.380941	-0.271094
C	3.183831	0.614702	-0.317062
C	0.892313	0.100858	0.146139
C	1.512109	2.283029	-0.691991
C	2.834156	1.899523	-0.710053
C	-1.785636	0.966168	-0.306720
C	2.522800	-1.683969	0.577806
C	-2.780214	1.088181	0.654045
C	-1.912867	0.023041	-1.314404
C	-3.902776	0.276240	0.614089
C	-3.020729	-0.804583	-1.357498
C	-4.005785	-0.669596	-0.391458
C	2.891969	-3.889400	-0.137436
H	0.141050	-0.597340	0.492799
H	1.229673	3.279440	-1.003113
H	3.584710	2.604045	-1.036811
H	-1.147584	-0.066592	-2.074696
H	-4.676004	0.380909	1.362309
H	-3.112186	-1.539790	-2.144249
H	2.929172	-4.398653	-1.095102
H	2.111133	-4.332197	0.479336
H	3.855414	-3.986560	0.362133

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	1.720409
Cl2	C21	1.728152
O3	C10	1.353258
O3	C15	1.367346
O4	C22	1.432910
O4	C16	1.315168
O5	C16	1.203737
O6	N8	1.208027
O7	N8	1.212744
N8	C11	1.443047
C9	C11	1.391747
C9	C16	1.499440
C9	C12	1.383578
C10	C12	1.391409
C10	C13	1.390576
C11	C14	1.388337
C12	H23	1.082612
C13	H24	1.081389
C13	C14	1.376667
C14	H25	1.080025
C15	C17	1.388215
C15	C18	1.386039
C17	C19	1.385998
C18	C20	1.383538
C18	H26	1.082468
C19	H27	1.081051
C19	C21	1.384320
C20	H28	1.080681
C20	C21	1.386286
C22	H31	1.089603
C22	H29	1.085287
C22	H30	1.089120

Solvation input


CPCM Dielectric	-0.03465695Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1890.20305782	Eh
Nuclear Repulsion	1987.54034712	Eh
Electronic Energy	-3877.74340494	Eh
One Electron Energy	-6544.26330540	Eh
Two Electron Energy	2666.51990046	Eh
Potential Energy	-3775.33449935	Eh
Kinetic Energy	1885.13144153	Eh
Virial Ratio	2.00269033
Dispersion correction	-0.015085430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.44129	-17.31372	-1.87243
y	-8.76259	8.70550	-0.05710
z	-6.43222	4.69604	-1.73619
μ [Debye]			6.49210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1890.20305782	Eh
Final Single Point Energy	-1890.21814325
CPCM Dielectric	-0.03465695	Eh
Nuclear Repulsion	1987.54034712	Eh
Dispersion correction	-0.015085430	Eh

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