bitertanol_RS_CONF92_water

Title:	bitertanol_RS_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210365
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_CONF92_water
O	3.419458	1.803358	1.562275
O	1.211654	0.435096	1.288388
N	1.975233	-0.921486	-0.426052
N	2.423216	-2.025165	0.180993
N	1.346859	-2.550365	-1.718147
C	4.501844	1.094666	-0.437367
C	3.497374	0.714860	0.673617
C	2.075878	0.385086	0.174612
C	4.116796	2.407203	-1.124251
C	5.876663	1.260736	0.218936
C	4.622054	-0.003430	-1.497638
C	-0.125732	0.340857	0.986241
C	1.323657	-1.253836	-1.543451
C	-0.783446	1.389396	0.358549
C	-0.814719	-0.812224	1.327984
C	2.029936	-2.968244	-0.633072
C	-2.853849	0.132531	0.422464
C	-2.135211	1.279212	0.079559
C	-2.170481	-0.906448	1.054891
C	-4.296154	0.026950	0.124056
C	-4.861396	-1.191213	-0.257829
C	-5.127623	1.145236	0.212851
C	-6.215336	-1.287714	-0.542815
C	-6.481112	1.049085	-0.073461
C	-7.031255	-0.167937	-0.452764
H	3.882586	-0.176516	1.187036
H	1.755716	1.098015	-0.592513
H	3.145524	2.353771	-1.620058
H	4.093005	3.248679	-0.432382
H	4.849055	2.645016	-1.897787
H	5.887462	2.052122	0.967383
H	6.623565	1.513441	-0.535841
H	6.200898	0.336148	0.702091
H	4.796511	-0.987236	-1.058207
H	5.472447	0.215303	-2.145916
H	3.748686	-0.069310	-2.146899
H	2.948302	1.524630	2.353836
H	0.866800	-0.526141	-2.196163
H	-0.251124	2.293286	0.089492
H	-0.299478	-1.627873	1.818651
H	2.244314	-4.006947	-0.436694
H	-2.629466	2.098695	-0.426082
H	-2.699664	-1.802647	1.352268
H	-4.236817	-2.070441	-0.354713
H	-4.720616	2.098043	0.527520
H	-6.631432	-2.239908	-0.844716
H	-7.108080	1.927318	0.007410
H	-8.087057	-0.242919	-0.676908

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	1.407342
O1	H37	0.962417
O2	C8	1.410631
O2	C12	1.374327
N3	C8	1.441547
N3	N4	1.336899
N3	C13	1.335511
N4	C16	1.306434
N5	C16	1.348557
N5	C13	1.308451
C6	C7	1.545153
C6	C10	1.532462
C6	C11	1.531156
C6	C9	1.530629
C7	C8	1.542209
C7	H26	1.098425
C8	H27	1.095104
C9	H28	1.091810
C9	H30	1.091383
C9	H29	1.089647
C10	H33	1.092442
C10	H32	1.091518
C10	H31	1.089303
C11	H34	1.091517
C11	H35	1.091456
C11	H36	1.090253
C12	C14	1.387811
C12	C15	1.386033
C13	H38	1.079023
C14	C18	1.384646
C14	H39	1.082948
C15	C19	1.386199
C15	H40	1.082363
C16	H41	1.078622
C17	C20	1.476631
C17	C18	1.396031
C17	C19	1.395146
C18	H42	1.082365
C19	H43	1.082423
C20	C22	1.396348
C20	C21	1.396158
C21	C23	1.386969
C21	H44	1.082833
C22	C24	1.386778
C22	H45	1.082826
C23	C25	1.388428
C23	H46	1.082106
C24	C25	1.388406
C24	H47	1.082092
C25	H48	1.081934

Solvation input


CPCM Dielectric	-0.03388208Eh
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	-1090.77356471	Eh
Nuclear Repulsion	2154.00741812	Eh
Electronic Energy	-3244.78098282	Eh
One Electron Energy	-5760.88195496	Eh
Two Electron Energy	2516.10097213	Eh
Potential Energy	-2176.80451291	Eh
Kinetic Energy	1086.03094821	Eh
Virial Ratio	2.00436693
Dispersion correction	-0.024960557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.96823	-19.48470	-0.51647
y	9.04803	-8.27637	0.77166
z	-5.96944	5.56637	-0.40307
μ [Debye]			2.57296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77356471	Eh
Final Single Point Energy	-1090.79852526
CPCM Dielectric	-0.03388208	Eh
Nuclear Repulsion	2154.00741812	Eh
Dispersion correction	-0.024960557	Eh

Report data

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