Bifenazate_CONF30_octanol

Title:	Bifenazate_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344911
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_CONF30_octanol
O	2.177659	-1.491161	0.020330
O	2.526133	2.566079	-0.298091
O	1.672162	-2.810865	1.783141
N	2.030836	0.673625	1.491189
N	1.948044	-0.581368	2.030654
C	-1.314129	1.012507	-0.094075
C	0.991030	1.102589	0.664460
C	-0.288346	0.579444	0.751051
C	-2.658655	0.409457	0.003217
C	1.255019	2.110452	-0.280939
C	-1.033326	2.000681	-1.027868
C	0.241885	2.549193	-1.116582
C	1.996719	-2.550941	-0.943577
C	-3.394930	0.119085	-1.147216
C	-3.222656	0.104576	1.243684
C	0.533498	-2.642336	-1.330482
C	2.887473	-2.205375	-2.116720
C	-4.653943	-0.456668	-1.060476
C	-4.481560	-0.471176	1.330726
C	-5.203294	-0.755153	0.179132
C	1.905150	-1.725576	1.294207
C	2.895039	3.510947	-1.281008
H	-0.492084	-0.206364	1.467957
H	-1.809123	2.370595	-1.685905
H	0.426945	3.322922	-1.849942
H	2.325853	-3.494551	-0.502851
H	2.958860	0.901341	1.164815
H	-2.970153	0.323126	-2.122610
H	-2.681020	0.335441	2.153051
H	0.397430	-3.441662	-2.060138
H	-0.104145	-2.869547	-0.475405
H	0.185335	-1.712787	-1.784735
H	3.934426	-2.138665	-1.817850
H	2.596707	-1.258685	-2.576010
H	2.809931	-2.983379	-2.876465
H	1.695203	-0.647225	3.005512
H	-5.202970	-0.681439	-1.966216
H	-4.902577	-0.691961	2.303494
H	-6.185626	-1.204663	0.247272
H	2.354063	4.453944	-1.165013
H	2.735946	3.130810	-2.293872
H	3.957461	3.701199	-1.143897

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	1.323622
O1	C13	1.443949
O2	C10	1.350415
O2	C22	1.412442
O3	C21	1.212927
N4	N5	1.368534
N4	H27	1.009754
N4	C7	1.395954
N5	C21	1.361399
N5	H36	1.009264
C6	C11	1.388275
C6	C8	1.397860
C6	C9	1.476782
C7	C10	1.406861
C7	C8	1.384912
C8	H23	1.083032
C9	C15	1.396355
C9	C14	1.396393
C10	C12	1.384642
C11	H24	1.082456
C11	C12	1.391006
C12	H25	1.081998
C13	C16	1.516267
C13	H26	1.092231
C13	C17	1.512985
C14	H28	1.083264
C14	C18	1.387130
C15	H29	1.083336
C15	C19	1.387049
C16	H31	1.090582
C16	H32	1.091616
C16	H30	1.090795
C17	H35	1.090191
C17	H33	1.090818
C17	H34	1.091657
C18	C20	1.388347
C18	H37	1.082736
C19	C20	1.388421
C19	H38	1.082718
C20	H39	1.082441
C22	H42	1.087996
C22	H40	1.093322
C22	H41	1.093484

Solvation input


CPCM Dielectric	-0.02957748Eh
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	-995.13832639	Eh
Nuclear Repulsion	1814.23743069	Eh
Electronic Energy	-2809.37575708	Eh
One Electron Energy	-4958.37099372	Eh
Two Electron Energy	2148.99523664	Eh
Potential Energy	-1985.91875023	Eh
Kinetic Energy	990.78042384	Eh
Virial Ratio	2.00439845
Dispersion correction	-0.020003758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.20293	-1.60163	0.60130
y	-2.83429	4.06557	1.23128
z	-13.07798	11.63103	-1.44695
μ [Debye]			5.06532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13832639	Eh
Final Single Point Energy	-995.15833015
CPCM Dielectric	-0.02957748	Eh
Nuclear Repulsion	1814.23743069	Eh
Dispersion correction	-0.020003758	Eh

Report data

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