bitertanol_RR_CONF45_gas

Title:	bitertanol_RR_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210659
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF45_gas
O	-3.650057	-1.237063	-1.291094
O	-1.051911	-1.030469	-0.532815
N	-2.178237	1.009943	-0.371791
N	-2.091253	2.072263	0.440162
N	-2.442615	2.727346	-1.673026
C	-4.491834	-0.733084	0.967605
C	-3.309796	-1.172238	0.067804
C	-2.037141	-0.327681	0.160560
C	-5.150405	0.571933	0.515624
C	-5.541476	-1.851957	0.903138
C	-4.023428	-0.601778	2.419089
C	0.262309	-0.753524	-0.322105
C	-2.386217	1.420804	-1.633077
C	1.158592	-1.590679	-0.980495
C	0.746088	0.269368	0.484199
C	-2.261934	3.077054	-0.382926
C	3.029358	-0.394124	-0.018655
C	2.518312	-1.410112	-0.827885
C	2.117052	0.432970	0.626335
C	4.482644	-0.201292	0.140019
C	5.032351	0.103605	1.384985
C	5.343059	-0.316792	-0.951494
C	6.397270	0.289948	1.533894
C	6.708693	-0.134822	-0.803279
C	7.241956	0.170520	0.440206
H	-2.997126	-2.161672	0.440511
H	-1.770407	-0.195248	1.212520
H	-4.522028	1.442612	0.695032
H	-5.408357	0.551100	-0.543234
H	-6.075251	0.728792	1.074314
H	-5.987842	-1.951439	-0.089411
H	-6.365236	-1.639615	1.585490
H	-5.124157	-2.820873	1.189249
H	-3.376413	0.263915	2.568151
H	-3.487019	-1.491992	2.758892
H	-4.880697	-0.471270	3.080920
H	-4.281469	-1.946085	-1.427045
H	-2.480443	0.747930	-2.468515
H	0.776620	-2.390603	-1.601254
H	0.090407	0.968593	0.984622
H	-2.247040	4.100134	-0.041387
H	3.196556	-2.089694	-1.328455
H	2.476770	1.253111	1.234859
H	4.386418	0.171773	2.251528
H	4.935859	-0.525420	-1.933036
H	6.803241	0.520413	2.510243
H	7.357463	-0.221628	-1.665108
H	8.307955	0.314911	0.555913

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	1.402349
O1	H37	0.959102
O2	C8	1.394761
O2	C12	1.359511
N3	C8	1.446563
N3	C13	1.342723
N3	N4	1.339910
N4	C16	1.310042
N5	C16	1.348814
N5	C13	1.308369
C6	C7	1.549100
C6	C10	1.535507
C6	C11	1.530834
C6	C9	1.530056
C7	C8	1.530206
C7	H26	1.102566
C8	H27	1.093300
C9	H30	1.091824
C9	H29	1.090025
C9	H28	1.088635
C10	H33	1.093075
C10	H31	1.092837
C10	H32	1.090538
C11	H35	1.093472
C11	H34	1.090996
C11	H36	1.090854
C12	C14	1.391987
C12	C15	1.389416
C13	H38	1.076845
C14	C18	1.380121
C14	H39	1.082184
C15	C19	1.387988
C15	H40	1.081322
C16	H41	1.078686
C17	C20	1.474585
C17	C18	1.395798
C17	C19	1.390107
C18	H42	1.082782
C19	H43	1.082742
C20	C21	1.394661
C20	C22	1.394652
C21	C23	1.385605
C21	H44	1.082946
C22	C24	1.385654
C22	H45	1.082941
C23	C25	1.387051
C23	H46	1.082213
C24	C25	1.387032
C24	H47	1.082214
C25	H48	1.081938

Total SCF energy

	Value	Units
Total Energy	-1090.75619177	Eh
Nuclear Repulsion	2136.47992636	Eh
Electronic Energy	-3227.23611812	Eh
One Electron Energy	-5725.44031134	Eh
Two Electron Energy	2498.20419322	Eh
Potential Energy	-2176.77658741	Eh
Kinetic Energy	1086.02039564	Eh
Virial Ratio	2.00436069
Dispersion correction	-0.024389989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.50828	18.92666	-0.58162
y	-6.44270	5.21684	-1.22586
z	10.05703	-9.40562	0.65141
μ [Debye]			3.82568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75619177	Eh
Nuclear Repulsion	2136.47992636	Eh
Dispersion correction	-0.024389989	Eh

Report data

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