bitertanol_RR_CONF67_water

Title:	bitertanol_RR_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210526
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_CONF67_water
O	-3.558309	-1.669122	-1.040998
O	-1.046002	-1.254371	-0.080936
N	-2.052559	0.829889	-0.379784
N	-2.338108	0.840406	-1.688195
N	-1.984353	2.925139	-0.947071
C	-4.626725	-0.499523	0.849719
C	-3.367759	-1.188459	0.267246
C	-2.054478	-0.397632	0.384450
C	-5.156801	0.657926	-0.000008
C	-5.721184	-1.570365	0.922892
C	-4.343394	-0.004219	2.269317
C	0.266085	-0.902128	0.026308
C	-1.846921	2.079920	0.043588
C	1.145016	-1.616005	-0.782676
C	0.761311	0.072759	0.882791
C	-2.287123	2.113856	-1.979642
C	3.021002	-0.368212	0.106735
C	2.500425	-1.354024	-0.735497
C	2.125368	0.330253	0.912195
C	4.468671	-0.081028	0.134516
C	5.111348	0.272920	1.322656
C	5.231771	-0.158968	-1.032691
C	6.472534	0.539213	1.342497
C	6.593135	0.104016	-1.012395
C	7.220301	0.454460	0.175666
H	-3.196054	-2.073026	0.891671
H	-1.895685	-0.117880	1.428517
H	-5.339185	0.364906	-1.034955
H	-6.114909	0.990432	0.404097
H	-4.506641	1.532586	-0.001246
H	-5.408386	-2.424792	1.527206
H	-5.994836	-1.941707	-0.064823
H	-6.622884	-1.158275	1.378928
H	-3.900408	-0.785202	2.892186
H	-5.272575	0.305665	2.750266
H	-3.677592	0.860944	2.293779
H	-3.498863	-0.927480	-1.658587
H	-1.609477	2.328581	1.066116
H	0.761903	-2.385579	-1.440430
H	0.122240	0.638764	1.545842
H	-2.471958	2.473035	-2.979392
H	3.162973	-1.939333	-1.360219
H	2.483048	1.110934	1.571239
H	4.549467	0.322822	2.247032
H	4.756540	-0.409875	-1.972708
H	6.951575	0.806005	2.275444
H	7.163261	0.042206	-1.930130
H	8.282558	0.659305	0.191848

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	1.406716
O1	H37	0.966945
O2	C8	1.402715
O2	C12	1.362772
N3	C8	1.445982
N3	N4	1.339249
N3	C13	1.335705
N4	C16	1.307370
N5	C16	1.347610
N5	C13	1.309461
C6	C7	1.548839
C6	C10	1.532938
C6	C9	1.530590
C6	C11	1.529987
C7	C8	1.537482
C7	H26	1.096288
C8	H27	1.092498
C9	H29	1.091711
C9	H28	1.090981
C9	H30	1.089835
C10	H31	1.092284
C10	H33	1.091261
C10	H32	1.090120
C11	H34	1.092766
C11	H36	1.091970
C11	H35	1.091200
C12	C14	1.391616
C12	C15	1.388962
C13	H38	1.078784
C14	C18	1.381301
C14	H39	1.082432
C15	C19	1.388459
C15	H40	1.080930
C16	H41	1.078273
C17	C20	1.476141
C17	C18	1.397205
C17	C19	1.392401
C18	H42	1.082513
C19	H43	1.082468
C20	C22	1.396699
C20	C21	1.396420
C21	C23	1.387131
C21	H44	1.082900
C22	C24	1.386681
C22	H45	1.082788
C23	C25	1.388464
C23	H46	1.082150
C24	C25	1.388394
C24	H47	1.082175
C25	H48	1.081949

Solvation input


CPCM Dielectric	-0.03900174Eh
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	-1090.77598099	Eh
Nuclear Repulsion	2144.12413681	Eh
Electronic Energy	-3234.90011780	Eh
One Electron Energy	-5740.96057932	Eh
Two Electron Energy	2506.06046152	Eh
Potential Energy	-2176.78814786	Eh
Kinetic Energy	1086.01216687	Eh
Virial Ratio	2.00438652
Dispersion correction	-0.024703266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.18654	20.21879	0.03225
y	-1.48784	1.99673	0.50889
z	9.42420	-7.70295	1.72125
μ [Debye]			4.56300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77598099	Eh
Final Single Point Energy	-1090.80068426
CPCM Dielectric	-0.03900174	Eh
Nuclear Repulsion	2144.12413681	Eh
Dispersion correction	-0.024703266	Eh

Report data

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