bitertanol_RR_CONF39_octanol

Title:	bitertanol_RR_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210613
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_CONF39_octanol
O	-3.744921	-0.946865	-1.419000
O	-1.089864	-1.063431	-0.514942
N	-2.126781	1.015209	-0.362783
N	-2.053828	2.061084	0.468512
N	-2.091466	2.754628	-1.656535
C	-4.545484	-0.833111	0.907676
C	-3.388182	-1.132983	-0.072869
C	-2.092568	-0.343625	0.148463
C	-5.008362	0.622326	0.876861
C	-5.724143	-1.729591	0.509116
C	-4.119846	-1.210884	2.328097
C	0.222184	-0.788156	-0.289542
C	-2.139307	1.445825	-1.631275
C	1.124900	-1.560990	-1.015838
C	0.696809	0.175988	0.591388
C	-2.045485	3.080516	-0.348417
C	2.984737	-0.393400	0.003050
C	2.484162	-1.366037	-0.865653
C	2.066042	0.361716	0.725472
C	4.435929	-0.160975	0.136215
C	5.336598	-1.226797	0.172753
C	4.940698	1.138247	0.218765
C	6.700190	-0.999487	0.287966
C	6.303743	1.365515	0.333692
C	7.189789	0.297253	0.368282
H	-3.103264	-2.179434	0.110392
H	-1.885526	-0.257687	1.217663
H	-4.269940	1.305780	1.295641
H	-5.242225	0.955450	-0.135820
H	-5.917071	0.734375	1.472322
H	-6.159858	-1.442107	-0.449701
H	-6.522116	-1.654236	1.249780
H	-5.437185	-2.783144	0.450118
H	-3.790499	-2.251144	2.390535
H	-4.958367	-1.095241	3.017228
H	-3.312651	-0.584119	2.712108
H	-4.293414	-1.684802	-1.701459
H	-2.168957	0.791979	-2.486448
H	0.754001	-2.309481	-1.704903
H	0.037673	0.796911	1.181911
H	-1.997243	4.097250	0.009393
H	3.164775	-1.966507	-1.456379
H	2.414274	1.109621	1.426823
H	4.969654	-2.245271	0.131033
H	4.263762	1.982368	0.168370
H	7.382106	-1.839538	0.322169
H	6.674119	2.381392	0.385306
H	8.253945	0.474180	0.455633

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	1.404981
O1	H37	0.961862
O2	C8	1.401300
O2	C12	1.359431
N3	C8	1.452230
N3	C13	1.339649
N3	N4	1.337994
N4	C16	1.306401
N5	C16	1.348885
N5	C13	1.309921
C6	C7	1.546202
C6	C10	1.533546
C6	C11	1.530188
C6	C9	1.527581
C7	C8	1.533196
C7	H26	1.099919
C8	H27	1.092447
C9	H30	1.092191
C9	H29	1.091415
C9	H28	1.089841
C10	H33	1.093526
C10	H31	1.091707
C10	H32	1.091340
C11	H34	1.092936
C11	H36	1.091725
C11	H35	1.091509
C12	C14	1.392722
C12	C15	1.389561
C13	H38	1.076900
C14	C18	1.381360
C14	H39	1.082874
C15	C19	1.388262
C15	H40	1.081075
C16	H41	1.078936
C17	C20	1.475707
C17	C18	1.396869
C17	C19	1.391436
C18	H42	1.082938
C19	H43	1.082830
C20	C22	1.396275
C20	C21	1.395893
C21	C23	1.387201
C21	H44	1.083364
C22	C24	1.386633
C22	H45	1.083200
C23	C25	1.388414
C23	H46	1.082527
C24	C25	1.388329
C24	H47	1.082519
C25	H48	1.082294

Solvation input


CPCM Dielectric	-0.02938417Eh
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	-1090.78510991	Eh
Nuclear Repulsion	2137.69972366	Eh
Electronic Energy	-3228.48483358	Eh
One Electron Energy	-5728.60891509	Eh
Two Electron Energy	2500.12408152	Eh
Potential Energy	-2176.78884536	Eh
Kinetic Energy	1086.00373544	Eh
Virial Ratio	2.00440272
Dispersion correction	-0.024216489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.86086	19.18424	-0.67662
y	-7.35686	5.54216	-1.81470
z	9.52258	-8.77688	0.74570
μ [Debye]			5.27508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78510991	Eh
Final Single Point Energy	-1090.8093264
CPCM Dielectric	-0.02938417	Eh
Nuclear Repulsion	2137.69972366	Eh
Dispersion correction	-0.024216489	Eh

Report data

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