bitertanol_RR_CONF65_octanol

Title:	bitertanol_RR_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210588
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_CONF65_octanol
O	-3.565292	-1.259249	-1.470657
O	-1.049537	-1.088835	-0.463931
N	-2.079618	0.980451	-0.161467
N	-2.382286	1.332616	-1.416261
N	-2.021343	3.148167	-0.163739
C	-4.622737	-0.688028	0.680258
C	-3.361461	-1.159986	-0.087165
C	-2.055415	-0.412062	0.233961
C	-4.327817	-0.609206	2.179055
C	-5.181214	0.652437	0.197098
C	-5.697735	-1.757501	0.455567
C	0.263034	-0.817139	-0.246850
C	-1.864035	2.077399	0.573123
C	0.766502	-0.096673	0.828588
C	1.143040	-1.345094	-1.187911
C	-2.335697	2.638777	-1.371444
C	3.032616	-0.419565	0.012463
C	2.136733	0.096583	0.944500
C	2.503617	-1.152368	-1.053244
C	4.487266	-0.202597	0.140362
C	5.104031	-0.178477	1.392953
C	5.283240	-0.016112	-0.991912
C	6.470722	0.026397	1.509319
C	6.650378	0.184624	-0.875997
C	7.250866	0.207547	0.375387
H	-3.166711	-2.180728	0.263576
H	-1.883262	-0.430677	1.313308
H	-5.253820	-0.465309	2.738791
H	-3.864290	-1.526070	2.552229
H	-3.674502	0.226017	2.440478
H	-5.375838	0.659036	-0.876607
H	-4.540174	1.502258	0.432653
H	-6.136895	0.845709	0.689180
H	-5.969340	-1.847332	-0.596788
H	-6.605592	-1.507512	1.008487
H	-5.366498	-2.741133	0.799044
H	-3.494019	-0.378907	-1.866551
H	-1.609662	2.048963	1.621220
H	0.129445	0.316384	1.597790
H	0.753731	-1.917701	-2.020305
H	-2.536281	3.246885	-2.239361
H	2.499943	0.682995	1.779004
H	3.163311	-1.596107	-1.788083
H	4.516535	-0.341899	2.288091
H	4.830425	-0.006406	-1.975765
H	6.928371	0.034895	2.490260
H	7.246622	0.331526	-1.767475
H	8.317842	0.364791	0.466032

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	1.401945
O1	H37	0.967891
O2	C8	1.398880
O2	C12	1.357861
N3	C8	1.447771
N3	N4	1.337960
N3	C13	1.337682
N4	C16	1.307760
N5	C16	1.347905
N5	C13	1.309296
C6	C7	1.550000
C6	C11	1.532932
C6	C10	1.530420
C6	C9	1.529570
C7	C8	1.538918
C7	H26	1.096750
C8	H27	1.093148
C9	H29	1.093049
C9	H30	1.092135
C9	H28	1.091555
C10	H33	1.092165
C10	H31	1.091222
C10	H32	1.090236
C11	H36	1.093264
C11	H35	1.091980
C11	H34	1.090546
C12	C15	1.392387
C12	C14	1.388927
C13	H38	1.078898
C14	C18	1.388638
C14	H39	1.080800
C15	C19	1.380742
C15	H40	1.082737
C16	H41	1.078568
C17	C20	1.476293
C17	C19	1.397344
C17	C18	1.392016
C18	H42	1.082681
C19	H43	1.082631
C20	C22	1.396566
C20	C21	1.396411
C21	C23	1.386852
C21	H44	1.083111
C22	C24	1.386650
C22	H45	1.083098
C23	C25	1.388251
C23	H46	1.082479
C24	C25	1.388191
C24	H47	1.082506
C25	H48	1.082303

Solvation input


CPCM Dielectric	-0.03266947Eh
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	-1090.78509036	Eh
Nuclear Repulsion	2140.71383623	Eh
Electronic Energy	-3231.49892659	Eh
One Electron Energy	-5734.01024207	Eh
Two Electron Energy	2502.51131548	Eh
Potential Energy	-2176.78753310	Eh
Kinetic Energy	1086.00244274	Eh
Virial Ratio	2.00440390
Dispersion correction	-0.024614610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.02019	20.07891	0.05871
y	-4.30113	4.26758	-0.03355
z	8.82158	-7.16144	1.66013
μ [Debye]			4.22322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78509036	Eh
Final Single Point Energy	-1090.80970497
CPCM Dielectric	-0.03266947	Eh
Nuclear Repulsion	2140.71383623	Eh
Dispersion correction	-0.024614610	Eh

Report data

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