bitertanol_RR_CONF35_octanol

Title:	bitertanol_RR_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210616
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_RR_CONF35_octanol
O	-4.535353	0.546048	0.008870
O	-1.278947	-0.558113	-0.688296
N	-2.188116	1.557634	-0.366752
N	-2.066850	2.539173	0.529588
N	-2.330859	3.380209	-1.526737
C	-3.884193	-1.735011	0.619918
C	-3.592859	-0.469434	-0.227319
C	-2.217163	0.168902	0.043582
C	-3.934552	-1.410013	2.113059
C	-5.251178	-2.277197	0.183477
C	-2.843434	-2.829458	0.372101
C	0.048732	-0.449376	-0.412684
C	-2.354155	2.072115	-1.588479
C	0.598747	0.383937	0.553400
C	0.882308	-1.255892	-1.182452
C	-2.154210	3.613286	-0.209919
C	2.828206	-0.390747	-0.029609
C	1.975334	0.400641	0.734355
C	2.249747	-1.222391	-0.991765
C	4.291526	-0.337549	0.155480
C	5.151869	-0.423281	-0.941021
C	4.851907	-0.188401	1.425748
C	6.526927	-0.358278	-0.773646
C	6.226920	-0.120878	1.593035
C	7.071112	-0.204428	0.494048
H	-3.602297	-0.767426	-1.287661
H	-1.994115	0.178131	1.114395
H	-4.214187	-2.299152	2.680330
H	-2.969224	-1.084085	2.505245
H	-4.665655	-0.633752	2.341662
H	-6.073331	-1.597353	0.417382
H	-5.470910	-3.212618	0.700636
H	-5.280248	-2.485184	-0.889126
H	-3.169876	-3.757990	0.844686
H	-1.866162	-2.591036	0.792312
H	-2.709389	-3.037645	-0.691147
H	-5.385208	0.259824	-0.336846
H	-2.479707	1.473115	-2.476883
H	-0.004960	1.045340	1.159761
H	0.451844	-1.913040	-1.927541
H	-2.086061	4.603341	0.213410
H	2.383385	1.076976	1.474620
H	2.872754	-1.871563	-1.593949
H	4.745204	-0.518132	-1.940343
H	4.210611	-0.143616	2.297474
H	7.174129	-0.418012	-1.639333
H	6.639374	-0.008815	2.587575
H	8.144131	-0.149703	0.624360

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	1.405448
O1	H37	0.961092
O2	C8	1.394434
O2	C12	1.360337
N3	C8	1.448376
N3	C13	1.335993
N3	N4	1.334747
N4	C16	1.306989
N5	C16	1.348903
N5	C13	1.309757
C6	C7	1.550603
C6	C10	1.533980
C6	C11	1.530492
C6	C9	1.528931
C7	C8	1.540584
C7	H26	1.101460
C8	H27	1.093835
C9	H29	1.091740
C9	H28	1.091128
C9	H30	1.090574
C10	H33	1.092969
C10	H31	1.092170
C10	H32	1.091214
C11	H34	1.091821
C11	H36	1.091699
C11	H35	1.090176
C12	C15	1.392070
C12	C14	1.389333
C13	H38	1.078808
C14	C18	1.388530
C14	H39	1.081476
C15	C19	1.381077
C15	H40	1.082728
C16	H41	1.078916
C17	C20	1.475938
C17	C19	1.397137
C17	C18	1.391879
C18	H42	1.082556
C19	H43	1.082676
C20	C21	1.396372
C20	C22	1.396371
C21	C23	1.386732
C21	H44	1.083059
C22	C24	1.386797
C22	H45	1.083131
C23	C25	1.388112
C23	H46	1.082521
C24	C25	1.388313
C24	H47	1.082491
C25	H48	1.082287

Solvation input


CPCM Dielectric	-0.03108457Eh
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	-1090.78425215	Eh
Nuclear Repulsion	2135.01240692	Eh
Electronic Energy	-3225.79665906	Eh
One Electron Energy	-5723.00162735	Eh
Two Electron Energy	2497.20496828	Eh
Potential Energy	-2176.79597112	Eh
Kinetic Energy	1086.01171897	Eh
Virial Ratio	2.00439455
Dispersion correction	-0.024062673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.33712	13.79143	-0.54570
y	-16.83994	14.85586	-1.98408
z	6.50650	-6.58006	-0.07356
μ [Debye]			5.23374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78425215	Eh
Final Single Point Energy	-1090.80831482
CPCM Dielectric	-0.03108457	Eh
Nuclear Repulsion	2135.01240692	Eh
Dispersion correction	-0.024062673	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License