Bifenazate_CONF32_octanol

Title:	Bifenazate_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344910
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_CONF32_octanol
O	2.135064	-1.431088	0.294100
O	2.404095	2.577750	-0.143036
O	1.735219	-3.100872	-1.172857
N	1.918526	0.390170	-1.569840
N	1.852392	-0.947094	-1.849744
C	-1.438374	1.010066	-0.102067
C	0.878716	0.955870	-0.830749
C	-0.400652	0.425427	-0.834103
C	-2.789026	0.411988	-0.116667
C	1.134833	2.120631	-0.084883
C	-1.164352	2.152455	0.638663
C	0.112498	2.703480	0.645443
C	2.132171	-2.310095	1.439197
C	-2.960728	-0.974115	-0.126131
C	-3.929820	1.217577	-0.121037
C	3.504110	-2.925388	1.617024
C	1.713261	-1.452353	2.613600
C	-4.228942	-1.535301	-0.141261
C	-5.198347	0.656750	-0.133449
C	-5.354658	-0.722653	-0.144549
C	1.895800	-1.927643	-0.908116
C	2.769343	3.668504	0.677454
H	-0.602716	-0.454984	-1.431505
H	-1.934880	2.615613	1.241370
H	0.295820	3.586117	1.243663
H	1.389035	-3.095124	1.282183
H	2.846117	0.694363	-1.310791
H	-2.095004	-1.625015	-0.101811
H	-3.827612	2.295836	-0.136330
H	3.509115	-3.565014	2.500384
H	3.787194	-3.542628	0.764044
H	4.266507	-2.156666	1.755942
H	2.422154	-0.641957	2.792398
H	1.666802	-2.061848	3.516356
H	0.725081	-1.018150	2.455140
H	1.634365	-1.212908	-2.798384
H	-4.336870	-2.612635	-0.142829
H	-6.067828	1.301770	-0.143801
H	-6.344564	-1.160435	-0.156550
H	2.218525	4.577014	0.419760
H	3.828836	3.844399	0.503819
H	2.619452	3.449077	1.738115

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	C13	1.443575
O1	C21	1.322550
O2	C22	1.412924
O2	C10	1.350321
O3	C21	1.213400
N4	N5	1.367843
N4	H27	1.009983
N4	C7	1.395520
N5	H36	1.009015
N5	C21	1.360156
C6	C11	1.388820
C6	C9	1.477217
C6	C8	1.398051
C7	C10	1.406620
C7	C8	1.384978
C8	H23	1.082979
C9	C14	1.396729
C9	C15	1.396569
C10	C12	1.385012
C11	C12	1.390691
C11	H24	1.082351
C12	H25	1.081907
C13	H26	1.092326
C13	C16	1.514075
C13	C17	1.513416
C14	C18	1.386912
C14	H28	1.083393
C15	C19	1.387026
C15	H29	1.083200
C16	H30	1.090629
C16	H32	1.091550
C16	H31	1.090274
C17	H34	1.090234
C17	H33	1.091439
C17	H35	1.090936
C18	H37	1.082728
C18	C20	1.388396
C19	H38	1.082661
C19	C20	1.388276
C20	H39	1.082456
C22	H40	1.093251
C22	H41	1.087940
C22	H42	1.093443

Solvation input


CPCM Dielectric	-0.02955224Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13859076	Eh
Nuclear Repulsion	1798.60461405	Eh
Electronic Energy	-2793.74320481	Eh
One Electron Energy	-4927.04288884	Eh
Two Electron Energy	2133.29968402	Eh
Potential Energy	-1985.92200161	Eh
Kinetic Energy	990.78341085	Eh
Virial Ratio	2.00439569
Dispersion correction	-0.019307787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.79142	-5.08888	0.70254
y	-0.88483	2.36286	1.47804
z	13.15724	-11.99206	1.16518
μ [Debye]			5.10629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13859076	Eh
Final Single Point Energy	-995.15789855
CPCM Dielectric	-0.02955224	Eh
Nuclear Repulsion	1798.60461405	Eh
Dispersion correction	-0.019307787	Eh

Report data

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