bitertanol_RR_CONF41_water

Title:	bitertanol_RR_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210549
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF41_water
O	-3.627590	-0.877770	-1.578317
O	-1.056193	-0.908073	-0.741625
N	-2.134430	1.057889	-0.091872
N	-2.021116	1.897719	0.945082
N	-2.374114	3.037070	-0.952177
C	-4.532112	-0.882106	0.715588
C	-3.331853	-1.135130	-0.227376
C	-2.045941	-0.376978	0.099713
C	-4.120065	-1.186208	2.155665
C	-5.105473	0.532022	0.624532
C	-5.633642	-1.870797	0.311675
C	0.261630	-0.697534	-0.469387
C	-2.343668	1.753035	-1.213543
C	0.748295	0.034137	0.606722
C	1.156033	-1.287576	-1.358990
C	-2.178396	3.065376	0.380860
C	3.030807	-0.415722	-0.096852
C	2.119710	0.167312	0.778835
C	2.517332	-1.149160	-1.169545
C	4.486039	-0.265451	0.098449
C	5.027572	0.934920	0.562850
C	5.356406	-1.321909	-0.177227
C	6.395545	1.073982	0.745795
C	6.724347	-1.182511	0.004191
C	7.250581	0.016214	0.466720
H	-3.059749	-2.192064	-0.087458
H	-1.797635	-0.528137	1.151982
H	-4.994636	-1.189666	2.807973
H	-3.647426	-2.167646	2.242603
H	-3.428494	-0.444965	2.559790
H	-4.461848	1.282742	1.081453
H	-6.057592	0.573108	1.157652
H	-5.302209	0.829857	-0.406067
H	-6.049494	-1.653356	-0.674391
H	-6.463558	-1.815450	1.017632
H	-5.275231	-2.902861	0.308338
H	-4.260889	-1.534764	-1.884154
H	-2.449896	1.305273	-2.186720
H	0.096995	0.509875	1.325821
H	0.779681	-1.852768	-2.202040
H	-2.141066	3.978295	0.953833
H	2.472873	0.730416	1.633361
H	3.188103	-1.606801	-1.885503
H	4.378801	1.777932	0.765502
H	4.962309	-2.270861	-0.518812
H	6.794554	2.015367	1.100281
H	7.379618	-2.016649	-0.209780
H	8.317704	0.125060	0.608294

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	1.406676
O1	H37	0.962416
O2	C8	1.403393
O2	C12	1.362020
N3	C8	1.450303
N3	N4	1.339189
N3	C13	1.336097
N4	C16	1.306333
N5	C16	1.347625
N5	C13	1.310719
C6	C7	1.547199
C6	C11	1.534283
C6	C10	1.528657
C6	C9	1.528425
C7	C8	1.528186
C7	H26	1.100330
C8	H27	1.091684
C9	H29	1.092779
C9	H30	1.091343
C9	H28	1.091051
C10	H32	1.091987
C10	H33	1.090663
C10	H31	1.089317
C11	H36	1.092532
C11	H34	1.092035
C11	H35	1.090962
C12	C15	1.392659
C12	C14	1.389315
C13	H38	1.076498
C14	C18	1.388574
C14	H39	1.080565
C15	C19	1.381370
C15	H40	1.082505
C16	H41	1.078477
C17	C20	1.475949
C17	C19	1.397232
C17	C18	1.391709
C18	H42	1.082601
C19	H43	1.082573
C20	C21	1.396358
C20	C22	1.396295
C21	C23	1.387140
C21	H44	1.082885
C22	C24	1.386942
C22	H45	1.082822
C23	C25	1.388468
C23	H46	1.082162
C24	C25	1.388451
C24	H47	1.082104
C25	H48	1.081962

Solvation input


CPCM Dielectric	-0.03423364Eh
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	-1090.77478084	Eh
Nuclear Repulsion	2137.10067605	Eh
Electronic Energy	-3227.87545689	Eh
One Electron Energy	-5727.47803057	Eh
Two Electron Energy	2499.60257368	Eh
Potential Energy	-2176.79663895	Eh
Kinetic Energy	1086.02185811	Eh
Virial Ratio	2.00437645
Dispersion correction	-0.024351278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.95220	19.21663	-0.73557
y	-8.21755	6.29852	-1.91904
z	7.81244	-7.25526	0.55718
μ [Debye]			5.41242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77478084	Eh
CPCM Dielectric	-0.03423364	Eh
Nuclear Repulsion	2137.10067605	Eh
Dispersion correction	-0.024351278	Eh

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