bitertanol_RR_CONF83_octanol

Title:	bitertanol_RR_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210584
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_CONF83_octanol
O	-4.439884	0.749660	0.595641
O	-1.334391	-0.616799	-0.412103
N	-2.127299	1.562402	-0.516703
N	-2.192290	1.651025	-1.845806
N	-2.068248	3.688487	-0.924329
C	-3.926733	-1.648942	0.656806
C	-3.660504	-0.266503	0.006372
C	-2.232126	0.279230	0.151230
C	-3.355780	-2.788106	-0.193338
C	-3.365742	-1.723832	2.076930
C	-5.446983	-1.847873	0.712983
C	0.003840	-0.477122	-0.220888
C	-2.063478	2.782958	0.021409
C	0.802052	-1.378563	-0.920183
C	0.598524	0.462949	0.611277
C	-2.145698	2.941962	-2.045167
C	2.797509	-0.393582	0.034520
C	2.176289	-1.336784	-0.787910
C	1.981721	0.496155	0.726848
C	4.266763	-0.340777	0.162262
C	4.935730	0.883757	0.212194
C	5.021690	-1.513078	0.234837
C	6.316440	0.934406	0.332566
C	6.402388	-1.462424	0.355749
C	7.055997	-0.238473	0.405353
H	-3.879577	-0.350502	-1.067641
H	-2.024241	0.466421	1.211208
H	-2.268716	-2.803196	-0.222239
H	-3.679529	-3.748504	0.212165
H	-3.715101	-2.735678	-1.224431
H	-3.708878	-0.892375	2.696121
H	-2.273467	-1.731621	2.095959
H	-3.692359	-2.644384	2.564755
H	-5.938472	-1.155205	1.397401
H	-5.676984	-2.856670	1.062128
H	-5.910175	-1.738765	-0.272208
H	-5.312015	0.751051	0.189141
H	-2.014546	2.958322	1.084984
H	0.340050	-2.107625	-1.574245
H	0.023505	1.172424	1.189527
H	-2.166686	3.364885	-3.037644
H	2.774114	-2.038305	-1.356403
H	2.421930	1.227857	1.392708
H	4.375677	1.807747	0.133546
H	4.525880	-2.476122	0.217965
H	6.815772	1.894511	0.361381
H	6.968000	-2.383384	0.418735
H	8.133361	-0.198999	0.499939

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	1.409702
O1	H37	0.962214
O2	C8	1.387855
O2	C12	1.359020
N3	C8	1.450398
N3	C13	1.335438
N3	N4	1.333639
N4	C16	1.307071
N5	C16	1.348917
N5	C13	1.309361
C6	C7	1.550832
C6	C11	1.534239
C6	C9	1.531805
C6	C10	1.528748
C7	C8	1.535927
C7	H26	1.099342
C8	H27	1.096271
C9	H30	1.093167
C9	H29	1.091609
C9	H28	1.087553
C10	H32	1.092469
C10	H31	1.091998
C10	H33	1.091819
C11	H36	1.094099
C11	H35	1.092005
C11	H34	1.090770
C12	C14	1.392391
C12	C15	1.389202
C13	H38	1.079045
C14	C18	1.381220
C14	H39	1.082947
C15	C19	1.388414
C15	H40	1.080914
C16	H41	1.079034
C17	C20	1.475742
C17	C18	1.397117
C17	C19	1.391567
C18	H42	1.082918
C19	H43	1.082839
C20	C21	1.396243
C20	C22	1.396235
C21	C23	1.386872
C21	H44	1.083329
C22	C24	1.386908
C22	H45	1.083312
C23	C25	1.388484
C23	H46	1.082573
C24	C25	1.388424
C24	H47	1.082613
C25	H48	1.082228

Solvation input


CPCM Dielectric	-0.03205253Eh
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	-1090.78478256	Eh
Nuclear Repulsion	2138.10199302	Eh
Electronic Energy	-3228.88677558	Eh
One Electron Energy	-5729.28093404	Eh
Two Electron Energy	2500.39415846	Eh
Potential Energy	-2176.78686612	Eh
Kinetic Energy	1086.00208356	Eh
Virial Ratio	2.00440395
Dispersion correction	-0.024070538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.78105	14.24471	-0.53634
y	-15.35263	14.20069	-1.15194
z	7.76138	-6.82697	0.93440
μ [Debye]			4.00908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78478256	Eh
Final Single Point Energy	-1090.8088531
CPCM Dielectric	-0.03205253	Eh
Nuclear Repulsion	2138.10199302	Eh
Dispersion correction	-0.024070538	Eh

Report data

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