bitertanol_RR_CONF89_octanol

Title:	bitertanol_RR_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210578
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_CONF89_octanol
O	-4.422735	0.815973	0.522704
O	-1.325113	-0.637926	-0.383107
N	-2.148885	1.505791	-0.719091
N	-2.271097	1.438127	-2.045103
N	-2.135685	3.570021	-1.373340
C	-3.880680	-1.547501	0.893944
C	-3.643058	-0.262959	0.058495
C	-2.218624	0.309642	0.097452
C	-3.299399	-2.783618	0.201596
C	-3.304626	-1.420775	2.303634
C	-5.397803	-1.753587	0.994040
C	0.013692	-0.480623	-0.209937
C	-2.079298	2.781273	-0.329863
C	0.810486	-1.460139	-0.796322
C	0.610554	0.549639	0.505422
C	-2.252463	2.697074	-2.395294
C	2.807856	-0.385924	0.056545
C	2.183827	-1.410856	-0.659711
C	1.992832	0.586231	0.629038
C	4.275961	-0.340492	0.202464
C	4.864889	0.110331	1.385674
C	5.112560	-0.751924	-0.837283
C	6.244105	0.149447	1.524213
C	6.491702	-0.717300	-0.697221
C	7.064294	-0.265898	0.484081
H	-3.883278	-0.492948	-0.989152
H	-1.984219	0.621876	1.121663
H	-2.211913	-2.803941	0.197078
H	-3.634149	-3.685698	0.717829
H	-3.639063	-2.861899	-0.834359
H	-2.212778	-1.386441	2.308267
H	-3.591077	-2.283204	2.909345
H	-3.673153	-0.530114	2.816196
H	-5.887875	-0.987485	1.595957
H	-5.614361	-2.713895	1.465549
H	-5.873445	-1.768495	0.009122
H	-5.305671	0.746165	0.149535
H	-1.988170	3.081025	0.702585
H	0.347703	-2.267603	-1.349774
H	0.037994	1.337507	0.973593
H	-2.320449	3.001681	-3.428152
H	2.776414	-2.200463	-1.104162
H	2.433791	1.412829	1.171843
H	4.241583	0.414750	2.217464
H	4.685228	-1.085414	-1.774976
H	6.678671	0.497333	2.452608
H	7.120748	-1.037084	-1.518066
H	8.140701	-0.238514	0.593330

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	1.409780
O1	H37	0.961095
O2	C8	1.388231
O2	C12	1.359092
N3	C8	1.449958
N3	C13	1.335363
N3	N4	1.333350
N4	C16	1.306877
N5	C16	1.349097
N5	C13	1.309254
C6	C7	1.550641
C6	C11	1.534325
C6	C9	1.531411
C6	C10	1.528111
C7	C8	1.535709
C7	H26	1.099166
C8	H27	1.096104
C9	H30	1.093024
C9	H29	1.091926
C9	H28	1.087685
C10	H31	1.092398
C10	H32	1.092119
C10	H33	1.091700
C11	H36	1.093856
C11	H35	1.091517
C11	H34	1.090590
C12	C14	1.392185
C12	C15	1.389037
C13	H38	1.078937
C14	C18	1.380999
C14	H39	1.082809
C15	C19	1.388277
C15	H40	1.080623
C16	H41	1.078982
C17	C20	1.476038
C17	C18	1.397469
C17	C19	1.391797
C18	H42	1.082670
C19	H43	1.082749
C20	C22	1.396513
C20	C21	1.396447
C21	C23	1.386708
C21	H44	1.083077
C22	C24	1.386668
C22	H45	1.083096
C23	C25	1.388199
C23	H46	1.082492
C24	C25	1.388200
C24	H47	1.082473
C25	H48	1.082283

Solvation input


CPCM Dielectric	-0.03245695Eh
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	-1090.78494031	Eh
Nuclear Repulsion	2136.94845566	Eh
Electronic Energy	-3227.73339597	Eh
One Electron Energy	-5726.93611898	Eh
Two Electron Energy	2499.20272301	Eh
Potential Energy	-2176.79760066	Eh
Kinetic Energy	1086.01266035	Eh
Virial Ratio	2.00439431
Dispersion correction	-0.024005464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.37961	13.88789	-0.49172
y	-14.37117	13.30511	-1.06606
z	10.01278	-8.89677	1.11602
μ [Debye]			4.11722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78494031	Eh
Final Single Point Energy	-1090.80894578
CPCM Dielectric	-0.03245695	Eh
Nuclear Repulsion	2136.94845566	Eh
Dispersion correction	-0.024005464	Eh

Report data

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