bitertanol_RS_CONF69_octanol

Title:	bitertanol_RS_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210442
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF69_octanol
O	3.997874	0.046336	1.269785
O	1.349062	0.384455	0.645935
N	2.228588	-1.608864	-0.164448
N	2.289723	-2.376849	-1.254778
N	2.302925	-3.634872	0.595576
C	3.840711	1.890193	-0.351015
C	3.636830	0.386430	-0.044286
C	2.230092	-0.158068	-0.283655
C	3.197313	2.814035	0.682851
C	5.353292	2.143249	-0.350659
C	3.298435	2.216273	-1.742940
C	0.008510	0.304124	0.430018
C	2.240186	-2.369306	0.934605
C	-0.790215	0.955191	1.365652
C	-0.586508	-0.364009	-0.633743
C	2.336610	-3.582584	-0.750595
C	-2.787202	0.287639	0.166993
C	-2.165156	0.944719	1.231729
C	-1.969716	-0.362708	-0.752835
C	-4.256402	0.281768	0.023225
C	-5.086913	0.210203	1.143475
C	-4.851999	0.348192	-1.238147
C	-6.467031	0.206389	1.006809
C	-6.231925	0.340656	-1.375234
C	-7.046309	0.270511	-0.253176
H	4.256956	-0.159864	-0.770324
H	1.929918	0.051210	-1.314034
H	3.514878	2.572172	1.697218
H	3.498365	3.845964	0.489030
H	2.109360	2.790036	0.655901
H	5.803785	1.961020	0.627061
H	5.567138	3.182265	-0.607982
H	5.868366	1.513289	-1.080013
H	2.207854	2.191827	-1.785962
H	3.678942	1.529960	-2.503601
H	3.600478	3.222402	-2.039923
H	4.936776	-0.156022	1.297133
H	2.190398	-1.976568	1.936724
H	-0.328592	1.479771	2.192788
H	-0.013744	-0.904954	-1.374526
H	2.387497	-4.459313	-1.377382
H	-2.759533	1.480437	1.961092
H	-2.409400	-0.907668	-1.578762
H	-4.654512	0.135878	2.133726
H	-4.233650	0.427885	-2.123812
H	-7.091459	0.144022	1.888856
H	-6.671245	0.398733	-2.362880
H	-8.123367	0.265860	-0.359829

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	C7	1.404564
O1	H37	0.960850
O2	C8	1.390929
O2	C12	1.360203
N3	C8	1.455686
N3	C13	1.336534
N3	N4	1.335050
N4	C16	1.307745
N5	C16	1.347607
N5	C13	1.311691
C6	C7	1.548210
C6	C10	1.533603
C6	C11	1.529002
C6	C9	1.528504
C7	C8	1.527314
C7	H26	1.100057
C8	H27	1.093427
C9	H29	1.092280
C9	H28	1.090085
C9	H30	1.088551
C10	H33	1.092753
C10	H31	1.091828
C10	H32	1.091558
C11	H35	1.092894
C11	H34	1.091703
C11	H36	1.091661
C12	C14	1.391855
C12	C15	1.389977
C13	H38	1.077481
C14	C18	1.381488
C14	H39	1.082790
C15	C19	1.388326
C15	H40	1.081406
C16	H41	1.078937
C17	C20	1.476229
C17	C18	1.397268
C17	C19	1.391876
C18	H42	1.082704
C19	H43	1.082801
C20	C22	1.396498
C20	C21	1.396363
C21	C23	1.386873
C21	H44	1.083094
C22	C24	1.386739
C22	H45	1.083102
C23	C25	1.388250
C23	H46	1.082500
C24	C25	1.388220
C24	H47	1.082506
C25	H48	1.082336

Solvation input


CPCM Dielectric	-0.02994024Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1090.78639431	Eh
Nuclear Repulsion	2139.28501663	Eh
Electronic Energy	-3230.07141094	Eh
One Electron Energy	-5731.50790244	Eh
Two Electron Energy	2501.43649150	Eh
Potential Energy	-2176.80285957	Eh
Kinetic Energy	1086.01646526	Eh
Virial Ratio	2.00439213
Dispersion correction	-0.024100431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.23737	-13.50695	0.73042
y	17.43100	-16.04764	1.38337
z	-4.43556	3.89641	-0.53915
μ [Debye]			4.20581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78639431	Eh
Final Single Point Energy	-1090.81049474
CPCM Dielectric	-0.02994024	Eh
Nuclear Repulsion	2139.28501663	Eh
Dispersion correction	-0.024100431	Eh

Report data

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