Bifenazate_CONF138_octanol

Title:	Bifenazate_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344945
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_CONF138_octanol
O	2.079752	-2.735394	-0.264628
O	2.328583	3.079447	-0.583706
O	2.445489	-0.844266	0.919129
N	2.039096	0.566317	-1.388057
N	2.072395	-0.797285	-1.317203
C	-1.370846	1.268431	-0.086225
C	0.947604	1.217407	-0.808211
C	-0.282567	0.599984	-0.654518
C	-2.669803	0.582643	0.068295
C	1.098607	2.554179	-0.396992
C	-1.200774	2.583743	0.323860
C	0.025006	3.222367	0.167384
C	2.139303	-3.570636	0.913923
C	-3.439562	0.761483	1.219472
C	-3.162630	-0.257662	-0.932224
C	0.798365	-3.565558	1.620470
C	2.538345	-4.948733	0.434672
C	-4.662609	0.123645	1.364312
C	-4.386108	-0.895172	-0.788081
C	-5.142488	-0.706999	0.360789
C	2.212343	-1.423347	-0.118684
C	2.588350	4.379926	-0.096150
H	-0.396536	-0.433996	-0.956486
H	-2.027352	3.136651	0.751481
H	0.122587	4.249665	0.492782
H	2.913041	-3.185305	1.581788
H	2.937455	0.989551	-1.204985
H	-3.070151	1.389772	2.020799
H	-2.594686	-0.399018	-1.843864
H	0.511350	-2.567522	1.952377
H	0.009185	-3.955099	0.974726
H	0.849046	-4.200560	2.505941
H	1.791272	-5.375372	-0.237111
H	2.636005	-5.616909	1.290639
H	3.499308	-4.931192	-0.080860
H	1.808289	-1.312151	-2.143850
H	-5.239409	0.270641	2.268739
H	-4.752931	-1.534678	-1.581098
H	-6.097497	-1.204131	0.473319
H	3.635493	4.586139	-0.307361
H	2.428197	4.450766	0.983134
H	1.976335	5.134559	-0.597387

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	1.326781
O1	C13	1.445738
O2	C22	1.412953
O2	C10	1.350411
O3	C21	1.211094
N4	N5	1.365848
N4	H27	1.009798
N4	C7	1.396959
N5	H36	1.009051
N5	C21	1.359407
C6	C11	1.388215
C6	C9	1.476980
C6	C8	1.397902
C7	C10	1.406720
C7	C8	1.384974
C8	H23	1.083184
C9	C14	1.396324
C9	C15	1.396434
C10	C12	1.384780
C11	C12	1.390993
C11	H24	1.082496
C12	H25	1.082011
C13	C17	1.512636
C13	H26	1.092334
C13	C16	1.515701
C14	C18	1.386961
C14	H28	1.083207
C15	H29	1.083342
C15	C19	1.387117
C16	H32	1.090805
C16	H30	1.090237
C16	H31	1.091573
C17	H34	1.090264
C17	H35	1.090656
C17	H33	1.091527
C18	H37	1.082725
C18	C20	1.388277
C19	C20	1.388316
C19	H38	1.082776
C20	H39	1.082518
C22	H40	1.087953
C22	H41	1.093399
C22	H42	1.093285

Solvation input


CPCM Dielectric	-0.03086398Eh
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	-995.13992807	Eh
Nuclear Repulsion	1763.18388529	Eh
Electronic Energy	-2758.32381336	Eh
One Electron Energy	-4856.84674774	Eh
Two Electron Energy	2098.52293438	Eh
Potential Energy	-1985.92295452	Eh
Kinetic Energy	990.78302645	Eh
Virial Ratio	2.00439743
Dispersion correction	-0.017821492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.97969	-0.79895	0.18073
y	-9.94861	9.64661	-0.30200
z	5.88868	-6.27349	-0.38482
μ [Debye]			1.32552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13992807	Eh
Final Single Point Energy	-995.15774957
CPCM Dielectric	-0.03086398	Eh
Nuclear Repulsion	1763.18388529	Eh
Dispersion correction	-0.017821492	Eh

Report data

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