bitertanol_RR_CONF60_water

Title:	bitertanol_RR_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210531
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_CONF60_water
O	-3.576516	-1.161349	-1.548477
O	-1.041156	-1.052910	-0.562804
N	-2.083923	0.987567	-0.111672
N	-2.402620	1.431901	-1.334493
N	-2.083048	3.152443	0.064564
C	-4.599669	-0.742073	0.657066
C	-3.351244	-1.158578	-0.159575
C	-2.044855	-0.427481	0.189474
C	-4.275727	-0.756079	2.151908
C	-5.172669	0.623852	0.270971
C	-5.675223	-1.800006	0.386468
C	0.274286	-0.794798	-0.324679
C	-1.900614	2.026247	0.707471
C	1.161277	-1.318532	-1.261617
C	0.767295	-0.085738	0.763176
C	-2.390500	2.729772	-1.177089
C	3.039638	-0.416372	-0.028965
C	2.521803	-1.136246	-1.108314
C	2.137098	0.099584	0.896107
C	4.493334	-0.214100	0.124255
C	5.003993	1.010186	0.559320
C	5.390987	-1.243690	-0.164480
C	6.370973	1.199323	0.700294
C	6.757698	-1.054931	-0.022371
C	7.253862	0.167712	0.410069
H	-3.149315	-2.200232	0.115226
H	-1.856029	-0.516589	1.261979
H	-3.618747	0.063143	2.451529
H	-5.192037	-0.649529	2.734790
H	-3.803510	-1.693039	2.456887
H	-5.379703	0.702004	-0.797352
H	-4.536199	1.460780	0.558449
H	-6.123821	0.773236	0.785447
H	-5.969770	-1.822650	-0.662978
H	-6.570420	-1.588873	0.973947
H	-5.332183	-2.800752	0.659591
H	-3.544037	-0.250114	-1.871591
H	-1.646258	1.923045	1.750775
H	0.778068	-1.866120	-2.113102
H	0.125936	0.311277	1.536630
H	-2.608910	3.400092	-1.992939
H	3.187734	-1.542810	-1.858846
H	2.498662	0.643015	1.759768
H	4.329685	1.830601	0.771685
H	5.019363	-2.208875	-0.485537
H	6.746857	2.158336	1.032068
H	7.435964	-1.868233	-0.244939
H	8.320066	0.315218	0.520018

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	1.407055
O1	H37	0.967371
O2	C8	1.401605
O2	C12	1.361511
N3	C8	1.447265
N3	N4	1.339512
N3	C13	1.335460
N4	C16	1.307437
N5	C16	1.347175
N5	C13	1.309553
C6	C7	1.548852
C6	C11	1.532730
C6	C10	1.530735
C6	C9	1.529604
C7	C8	1.537202
C7	H26	1.096054
C8	H27	1.092640
C9	H30	1.092655
C9	H28	1.092026
C9	H29	1.091205
C10	H33	1.091646
C10	H31	1.091002
C10	H32	1.090040
C11	H36	1.092596
C11	H35	1.091369
C11	H34	1.090233
C12	C14	1.392445
C12	C15	1.388975
C13	H38	1.078810
C14	C18	1.381217
C14	H39	1.082464
C15	C19	1.388659
C15	H40	1.080367
C16	H41	1.078259
C17	C20	1.475677
C17	C18	1.396913
C17	C19	1.391599
C18	H42	1.082616
C19	H43	1.082569
C20	C22	1.396139
C20	C21	1.396041
C21	C23	1.387184
C21	H44	1.082992
C22	C24	1.386984
C22	H45	1.082942
C23	C25	1.388505
C23	H46	1.082159
C24	C25	1.388538
C24	H47	1.082147
C25	H48	1.081960

Solvation input


CPCM Dielectric	-0.03874646Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77615942	Eh
Nuclear Repulsion	2140.92836207	Eh
Electronic Energy	-3231.70452149	Eh
One Electron Energy	-5734.51135738	Eh
Two Electron Energy	2502.80683589	Eh
Potential Energy	-2176.79093209	Eh
Kinetic Energy	1086.01477267	Eh
Virial Ratio	2.00438427
Dispersion correction	-0.024648648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.85292	19.91995	0.06703
y	-4.94043	4.80674	-0.13369
z	8.77905	-6.96233	1.81672
μ [Debye]			4.63337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77615942	Eh
Final Single Point Energy	-1090.80080806
CPCM Dielectric	-0.03874646	Eh
Nuclear Repulsion	2140.92836207	Eh
Dispersion correction	-0.024648648	Eh

Report data

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