bitertanol_RS_CONF92_octanol

Title:	bitertanol_RS_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210428
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_octanol
O	3.406857	1.785325	1.549943
O	1.212889	0.417387	1.259019
N	1.978802	-0.933180	-0.459594
N	2.441401	-2.027435	0.150827
N	1.328538	-2.579934	-1.711976
C	4.511094	1.098396	-0.436578
C	3.494087	0.704665	0.658440
C	2.075726	0.373217	0.145464
C	4.124414	2.412503	-1.120006
C	5.874942	1.274309	0.240672
C	4.655770	0.006376	-1.498684
C	-0.124804	0.337163	0.974714
C	1.302421	-1.280444	-1.561512
C	-0.780967	1.382272	0.338743
C	-0.823300	-0.800509	1.348189
C	2.036445	-2.987505	-0.637355
C	-2.860362	0.142496	0.436684
C	-2.135994	1.278573	0.072331
C	-2.181409	-0.888644	1.086260
C	-4.302532	0.035699	0.137301
C	-4.860163	-1.180539	-0.261214
C	-5.139779	1.148460	0.236772
C	-6.212370	-1.280863	-0.552018
C	-6.491753	1.048528	-0.055470
C	-7.034103	-0.166480	-0.451488
H	3.875425	-0.191805	1.167356
H	1.757085	1.088796	-0.619500
H	3.153937	2.360696	-1.619378
H	4.095681	3.250565	-0.423571
H	4.857845	2.657450	-1.891179
H	5.871429	2.072411	0.982587
H	6.634875	1.522582	-0.503347
H	6.195645	0.355238	0.737951
H	4.851696	-0.974344	-1.060706
H	5.501023	0.243379	-2.147915
H	3.784291	-0.078823	-2.148030
H	2.918259	1.510506	2.332053
H	0.827196	-0.561820	-2.211658
H	-0.244485	2.278688	0.052421
H	-0.309972	-1.610267	1.851247
H	2.258178	-4.023381	-0.432618
H	-2.628385	2.093336	-0.443450
H	-2.716793	-1.774015	1.405064
H	-4.229558	-2.054601	-0.368266
H	-4.738372	2.099501	0.564742
H	-6.622440	-2.231678	-0.867477
H	-7.124231	1.922466	0.033506
H	-8.088963	-0.244127	-0.680839

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	1.403643
O1	H37	0.962263
O2	C8	1.409412
O2	C12	1.369923
N3	C8	1.442970
N3	C13	1.338771
N3	N4	1.335667
N4	C16	1.306505
N5	C16	1.349836
N5	C13	1.308433
C6	C7	1.545442
C6	C10	1.532871
C6	C9	1.530840
C6	C11	1.530199
C7	C8	1.544264
C7	H26	1.099124
C8	H27	1.094877
C9	H28	1.092649
C9	H30	1.092075
C9	H29	1.090044
C10	H33	1.093082
C10	H32	1.092109
C10	H31	1.089687
C11	H35	1.091844
C11	H34	1.091798
C11	H36	1.090131
C12	C14	1.388259
C12	C15	1.386246
C13	H38	1.079328
C14	C18	1.384856
C14	H39	1.083215
C15	C19	1.385942
C15	H40	1.082719
C16	H41	1.078945
C17	C20	1.476784
C17	C18	1.395755
C17	C19	1.395054
C18	H42	1.082736
C19	H43	1.082661
C20	C22	1.396107
C20	C21	1.396066
C21	C23	1.386757
C21	H44	1.083101
C22	C24	1.386804
C22	H45	1.083130
C23	C25	1.388237
C23	H46	1.082461
C24	C25	1.388243
C24	H47	1.082457
C25	H48	1.082294

Solvation input


CPCM Dielectric	-0.02921726Eh
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	-1090.78404002	Eh
Nuclear Repulsion	2152.19743620	Eh
Electronic Energy	-3242.98147622	Eh
One Electron Energy	-5757.19471277	Eh
Two Electron Energy	2514.21323655	Eh
Potential Energy	-2176.79300828	Eh
Kinetic Energy	1086.00896826	Eh
Virial Ratio	2.00439690
Dispersion correction	-0.024915030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.01712	-19.52655	-0.50943
y	9.15448	-8.38824	0.76624
z	-5.83960	5.49432	-0.34529
μ [Debye]			2.49804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78404002	Eh
Final Single Point Energy	-1090.80895505
CPCM Dielectric	-0.02921726	Eh
Nuclear Repulsion	2152.1974362	Eh
Dispersion correction	-0.024915030	Eh

Report data

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