bitertanol_RS_CONF61_octanol

Title:	bitertanol_RS_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438652
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF61_octanol
O	3.989318	0.109538	1.278232
O	1.356591	0.493399	0.558201
N	2.195057	-1.595639	-0.022332
N	2.250463	-2.472912	-1.027138
N	2.146673	-3.534229	0.939372
C	3.916534	1.828293	-0.481855
C	3.662028	0.359162	-0.064345
C	2.244102	-0.165520	-0.286872
C	3.290174	2.848094	0.469767
C	5.436323	2.035927	-0.477589
C	3.402962	2.062543	-1.903226
C	0.016027	0.389610	0.348791
C	2.137706	-2.239302	1.147313
C	-0.577412	-0.392765	-0.634619
C	-0.783576	1.139403	1.206877
C	2.219800	-3.621859	-0.403352
C	-2.779695	0.320146	0.106765
C	-1.961397	-0.418408	-0.742758
C	-2.159188	1.104346	1.082340
C	-4.250174	0.267917	-0.013634
C	-4.901150	-0.938084	-0.281400
C	-5.024736	1.419371	0.139883
C	-6.282448	-0.990971	-0.393803
C	-6.406333	1.366433	0.028038
C	-7.041553	0.161237	-0.239555
H	4.275853	-0.259654	-0.736048
H	1.976805	-0.051674	-1.341176
H	2.201391	2.841547	0.442807
H	3.601887	2.684794	1.502552
H	3.611335	3.854591	0.192436
H	5.869380	1.922021	0.518568
H	5.684935	3.044306	-0.814158
H	5.943360	1.334440	-1.145119
H	2.312391	2.073944	-1.958798
H	3.766503	1.304235	-2.602116
H	3.745128	3.030174	-2.275216
H	4.935387	-0.046623	1.347649
H	2.078674	-1.743998	2.102537
H	-0.002257	-0.992317	-1.327111
H	-0.322795	1.743580	1.978446
H	2.247080	-4.559888	-0.935866
H	-2.400770	-1.023987	-1.525474
H	-2.757268	1.682435	1.775781
H	-4.326300	-1.850749	-0.381581
H	-4.545026	2.372263	0.327862
H	-6.766932	-1.938238	-0.593713
H	-6.987394	2.272576	0.143108
H	-8.119563	0.120087	-0.326192

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	1.404259
O1	H37	0.961380
O2	C12	1.360785
O2	C8	1.391402
N3	C13	1.336286
N3	C8	1.455207
N3	N4	1.335033
N4	C16	1.307719
N5	C13	1.311547
N5	C16	1.347566
C6	C10	1.533913
C6	C11	1.529354
C6	C9	1.529021
C6	C7	1.548365
C7	C8	1.528177
C7	H26	1.100409
C8	H27	1.093602
C9	H29	1.091090
C9	H28	1.089136
C9	H30	1.092288
C10	H33	1.093054
C10	H31	1.092173
C10	H32	1.091749
C11	H36	1.091679
C11	H34	1.092045
C11	H35	1.093453
C12	C15	1.392073
C12	C14	1.389739
C13	H38	1.077619
C14	H39	1.081578
C14	C18	1.388440
C15	H40	1.082898
C15	C19	1.381683
C16	H41	1.078987
C17	C20	1.476324
C17	C19	1.397049
C17	C18	1.391676
C18	H42	1.082783
C19	H43	1.082934
C20	C22	1.396195
C20	C21	1.396391
C21	C23	1.386873
C21	H44	1.083257
C22	H45	1.083264
C22	C24	1.387127
C23	C25	1.388386
C23	H46	1.082591
C24	H47	1.082575
C24	C25	1.388383
C25	H48	1.082268

Solvation input


CPCM Dielectric	-0.02968053Eh
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	-1090.78611783	Eh
Nuclear Repulsion	2140.65786765	Eh
Electronic Energy	-3231.44398548	Eh
One Electron Energy	-5734.29311626	Eh
Two Electron Energy	2502.84913078	Eh
Potential Energy	-2176.79024411	Eh
Kinetic Energy	1086.00412629	Eh
Virial Ratio	2.00440329
Dispersion correction	-0.024141179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.90711	-14.11023	0.79688
y	16.70463	-15.35444	1.35019
z	-5.60407	4.96135	-0.64272
μ [Debye]			4.30693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78611783	Eh
Final Single Point Energy	-1090.810259
CPCM Dielectric	-0.02968053	Eh
Nuclear Repulsion	2140.65786765	Eh
Dispersion correction	-0.024141179	Eh

Report data

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