Bifenazate_CONF14_water

Title:	Bifenazate_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344873
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Bifenazate_CONF14_water
O	2.123727	-1.445943	0.225524
O	2.470949	2.596942	-0.168515
O	1.693089	-3.074185	-1.282698
N	1.994530	0.415626	-1.607661
N	1.931705	-0.917943	-1.917303
C	-1.353317	0.982132	-0.090218
C	0.953703	0.960709	-0.850976
C	-0.318888	0.415160	-0.840407
C	-2.690275	0.355407	-0.073932
C	1.204135	2.124292	-0.102145
C	-1.086018	2.128158	0.647600
C	0.183578	2.695468	0.639542
C	1.922222	-2.288309	1.382949
C	-3.848641	1.134343	-0.028620
C	-2.829267	-1.034376	-0.095770
C	3.273628	-2.605332	1.984607
C	1.014085	-1.523140	2.321557
C	-5.103525	0.543810	-0.005417
C	-4.084118	-1.624995	-0.075963
C	-5.227814	-0.838888	-0.030375
C	1.894086	-1.910949	-0.990114
C	2.818674	3.705141	0.640077
H	-0.519047	-0.465507	-1.438062
H	-1.854670	2.579866	1.260999
H	0.363365	3.579452	1.236531
H	1.431699	-3.212411	1.074832
H	2.918435	0.702393	-1.317757
H	-3.771415	2.214561	-0.030131
H	-1.948118	-1.664448	-0.110050
H	3.905569	-3.147515	1.280461
H	3.795442	-1.698079	2.293208
H	3.143911	-3.233492	2.865874
H	0.845958	-2.105650	3.227209
H	0.042172	-1.331231	1.864174
H	1.454519	-0.568211	2.613196
H	1.690673	-1.158011	-2.867479
H	-5.987446	1.167642	0.023866
H	-4.167113	-2.704083	-0.088430
H	-6.206696	-1.299793	-0.014154
H	3.872600	3.901430	0.458109
H	2.678289	3.491949	1.702588
H	2.245409	4.597205	0.376821

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C21	1.321643
O1	C13	1.445620
O2	C10	1.353743
O2	C22	1.415217
O3	C21	1.216192
N4	N5	1.370486
N4	H27	1.009891
N4	C7	1.397501
N5	C21	1.359101
N5	H36	1.009239
C6	C8	1.397957
C6	C11	1.388956
C6	C9	1.476654
C7	C8	1.384638
C7	C10	1.406197
C8	H23	1.082973
C9	C15	1.396887
C9	C14	1.396641
C10	C12	1.384875
C11	C12	1.390604
C11	H24	1.082185
C12	H25	1.081733
C13	C17	1.513665
C13	C16	1.512876
C13	H26	1.090648
C14	H28	1.082976
C14	C18	1.387084
C15	H29	1.083337
C15	C19	1.387038
C16	H30	1.090474
C16	H31	1.091161
C16	H32	1.089974
C17	H35	1.091295
C17	H34	1.091166
C17	H33	1.089858
C18	H37	1.082285
C18	C20	1.388497
C19	H38	1.082347
C19	C20	1.388554
C20	H39	1.082084
C22	H42	1.092572
C22	H40	1.087383
C22	H41	1.092744

Solvation input


CPCM Dielectric	-0.03524808Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.12906661	Eh
Nuclear Repulsion	1813.49676193	Eh
Electronic Energy	-2808.62582854	Eh
One Electron Energy	-4956.83986393	Eh
Two Electron Energy	2148.21403539	Eh
Potential Energy	-1985.91238766	Eh
Kinetic Energy	990.78332105	Eh
Virial Ratio	2.00438617
Dispersion correction	-0.020283383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.80003	-3.24640	0.55364
y	-0.39441	1.97884	1.58442
z	13.55968	-12.25371	1.30597
μ [Debye]			5.40541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.12906661	Eh
Final Single Point Energy	-995.14934999
CPCM Dielectric	-0.03524808	Eh
Nuclear Repulsion	1813.49676193	Eh
Dispersion correction	-0.020283383	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License