bitertanol_RS_CONF72_water

Title:	bitertanol_RS_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210379
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_CONF72_water
O	3.920114	0.235196	1.366067
O	1.336267	0.487137	0.507216
N	2.153158	-1.596830	-0.157711
N	2.412690	-2.170275	1.024046
N	1.958180	-3.729440	-0.520106
C	3.991567	1.763045	-0.486819
C	3.657724	0.333207	-0.010902
C	2.237302	-0.156228	-0.338732
C	3.723512	1.879947	-1.988129
C	3.215853	2.854654	0.252092
C	5.491112	1.980982	-0.251280
C	-0.005252	0.399074	0.306950
C	1.886732	-2.539521	-1.063223
C	-0.616143	-0.209916	-0.782014
C	-0.791364	0.990829	1.292367
C	2.279367	-3.442952	0.755389
C	-2.805165	0.336248	0.118407
C	-2.002386	-0.240073	-0.861118
C	-2.168547	0.962281	1.192872
C	-4.277523	0.283866	0.032490
C	-4.926773	-0.871925	-0.405412
C	-5.054748	1.385140	0.396232
C	-6.311162	-0.925947	-0.474175
C	-6.438941	1.331679	0.325782
C	-7.073445	0.175386	-0.108328
H	4.316432	-0.335788	-0.586670
H	2.022134	0.017885	-1.396910
H	4.214849	1.084556	-2.553635
H	2.659491	1.857345	-2.232065
H	4.108594	2.830023	-2.362450
H	2.151084	2.844105	0.023039
H	3.597585	3.833308	-0.046441
H	3.329308	2.781949	1.333577
H	5.749909	1.971129	0.807524
H	5.796394	2.949774	-0.651859
H	6.090972	1.216265	-0.751214
H	3.723602	-0.667840	1.655278
H	1.662521	-2.319962	-2.095373
H	-0.053644	-0.653377	-1.590649
H	-0.317134	1.465205	2.141903
H	2.424808	-4.197583	1.511807
H	-2.455500	-0.712416	-1.723436
H	-2.755519	1.414994	1.981857
H	-4.347439	-1.746527	-0.674348
H	-4.575173	2.300232	0.721007
H	-6.795066	-1.834795	-0.807194
H	-7.022575	2.198723	0.606208
H	-8.153329	0.132850	-0.160246

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	1.405168
O1	H37	0.968367
O2	C8	1.393345
O2	C12	1.359241
N3	C8	1.454367
N3	N4	1.338935
N3	C13	1.334017
N4	C16	1.307539
N5	C16	1.346152
N5	C13	1.309957
C6	C7	1.543498
C6	C11	1.533496
C6	C9	1.529526
C6	C10	1.529487
C7	C8	1.537731
C7	H26	1.101344
C8	H27	1.093779
C9	H28	1.092637
C9	H29	1.091859
C9	H30	1.091352
C10	H32	1.092065
C10	H33	1.089848
C10	H31	1.089178
C11	H36	1.092958
C11	H35	1.091888
C11	H34	1.090018
C12	C15	1.392549
C12	C14	1.389208
C13	H38	1.078800
C14	C18	1.388826
C14	H39	1.080256
C15	C19	1.381067
C15	H40	1.082422
C16	H41	1.078327
C17	C20	1.475793
C17	C19	1.397024
C17	C18	1.391427
C18	H42	1.082595
C19	H43	1.082581
C20	C22	1.396134
C20	C21	1.396115
C21	C23	1.387148
C21	H44	1.082997
C22	C24	1.387015
C22	H45	1.082989
C23	C25	1.388472
C23	H46	1.082160
C24	C25	1.388546
C24	H47	1.082143
C25	H48	1.081968

Solvation input


CPCM Dielectric	-0.03758279Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1090.77537108	Eh
Nuclear Repulsion	2139.27821178	Eh
Electronic Energy	-3230.05358286	Eh
One Electron Energy	-5731.30619813	Eh
Two Electron Energy	2501.25261527	Eh
Potential Energy	-2176.79662107	Eh
Kinetic Energy	1086.02124999	Eh
Virial Ratio	2.00437756
Dispersion correction	-0.023826875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.60360	-14.83768	-0.23408
y	15.46954	-15.05413	0.41540
z	-6.57158	4.87700	-1.69458
μ [Debye]			4.47454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77537108	Eh
Final Single Point Energy	-1090.79919795
CPCM Dielectric	-0.03758279	Eh
Nuclear Repulsion	2139.27821178	Eh
Dispersion correction	-0.023826875	Eh

Report data

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