bitertanol_RR_CONF23_octanol

Title:	bitertanol_RR_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210623
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_CONF23_octanol
O	-3.994451	-0.336499	-1.518539
O	-1.076943	-0.671150	-0.944563
N	-2.179924	1.195426	-0.103811
N	-2.168655	1.939010	1.008026
N	-2.322081	3.243110	-0.802024
C	-4.314619	-1.304604	0.731449
C	-3.365626	-0.987300	-0.445982
C	-2.063583	-0.250399	-0.045367
C	-3.618075	-2.275594	1.687476
C	-4.753378	-0.058884	1.503477
C	-5.555480	-2.003136	0.165466
C	0.238822	-0.512122	-0.637567
C	-2.263098	1.990057	-1.179618
C	0.721761	0.173006	0.470756
C	1.134702	-1.107344	-1.521777
C	-2.266209	3.155941	0.542542
C	3.004647	-0.353419	-0.178830
C	2.091604	0.242187	0.686468
C	2.494160	-1.027554	-1.291269
C	4.457387	-0.278142	0.070902
C	5.362633	-0.158186	-0.985544
C	4.962948	-0.327571	1.371795
C	6.727531	-0.091103	-0.748822
C	6.327348	-0.256019	1.608964
C	7.216650	-0.138455	0.549502
H	-3.035303	-1.954227	-0.839836
H	-1.787291	-0.486798	0.985036
H	-3.287126	-3.179624	1.171153
H	-2.748622	-1.842147	2.185168
H	-4.305692	-2.584766	2.476414
H	-5.505324	-0.332261	2.246243
H	-5.214242	0.700201	0.865066
H	-3.931918	0.416605	2.039235
H	-6.193537	-2.347297	0.981433
H	-5.290777	-2.877081	-0.434471
H	-6.161238	-1.344298	-0.457843
H	-4.576864	0.355659	-1.186750
H	-2.261488	1.628451	-2.194744
H	0.070120	0.672845	1.174190
H	0.758905	-1.647371	-2.381809
H	-2.290290	4.014743	1.195107
H	2.443390	0.798980	1.545814
H	3.165201	-1.523927	-1.980900
H	5.000308	-0.095923	-2.004406
H	4.286980	-0.444386	2.209970
H	7.410186	0.007183	-1.583169
H	6.696176	-0.302160	2.625660
H	8.281751	-0.084805	0.734077

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	1.403332
O1	H37	0.963520
O2	C8	1.399658
O2	C12	1.360432
N3	C8	1.451675
N3	C13	1.340044
N3	N4	1.337619
N4	C16	1.306565
N5	C16	1.348547
N5	C13	1.310037
C6	C7	1.545190
C6	C11	1.532325
C6	C9	1.530354
C6	C10	1.529822
C7	C8	1.548816
C7	H26	1.095072
C8	H27	1.092681
C9	H28	1.092423
C9	H29	1.091569
C9	H30	1.091250
C10	H32	1.093698
C10	H31	1.091723
C10	H33	1.089919
C11	H35	1.092599
C11	H34	1.091497
C11	H36	1.090653
C12	C15	1.392378
C12	C14	1.389608
C13	H38	1.077610
C14	C18	1.388448
C14	H39	1.081339
C15	C19	1.381169
C15	H40	1.082824
C16	H41	1.078871
C17	C20	1.475970
C17	C19	1.397346
C17	C18	1.391810
C18	H42	1.082704
C19	H43	1.082716
C20	C22	1.396552
C20	C21	1.396402
C21	C23	1.386897
C21	H44	1.083160
C22	C24	1.386707
C22	H45	1.083105
C23	C25	1.388209
C23	H46	1.082503
C24	C25	1.388214
C24	H47	1.082513
C25	H48	1.082306

Solvation input


CPCM Dielectric	-0.02827869Eh
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	-1090.78322066	Eh
Nuclear Repulsion	2131.62573638	Eh
Electronic Energy	-3222.40895704	Eh
One Electron Energy	-5715.84828968	Eh
Two Electron Energy	2493.43933264	Eh
Potential Energy	-2176.78408039	Eh
Kinetic Energy	1086.00085973	Eh
Virial Ratio	2.00440364
Dispersion correction	-0.024174801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.79642	17.38522	-0.41120
y	-11.26320	10.12097	-1.14223
z	8.77186	-7.95242	0.81944
μ [Debye]			3.72289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78322066	Eh
Final Single Point Energy	-1090.80739546
CPCM Dielectric	-0.02827869	Eh
Nuclear Repulsion	2131.62573638	Eh
Dispersion correction	-0.024174801	Eh

Report data

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