bitertanol_RR_CONF52_gas

Title:	bitertanol_RR_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210652
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF52_gas
O	-4.587161	0.452625	0.206434
O	-1.273139	-0.452847	-0.764019
N	-2.235602	1.629813	-0.432736
N	-2.177980	2.643857	0.433627
N	-2.418778	3.414911	-1.656905
C	-3.757376	-1.717691	0.677145
C	-3.568257	-0.432828	-0.162893
C	-2.190696	0.247993	0.010644
C	-2.652614	-2.744283	0.413519
C	-3.794091	-1.399252	2.174556
C	-5.095175	-2.342904	0.265006
C	0.058010	-0.370245	-0.486704
C	-2.378297	2.107456	-1.680421
C	0.631628	0.563576	0.366454
C	0.861966	-1.307463	-1.126307
C	-2.291281	3.693824	-0.342419
C	2.826348	-0.390096	-0.051339
C	2.003481	0.539516	0.574881
C	2.225582	-1.311677	-0.909930
C	4.282809	-0.401292	0.179516
C	5.171975	-0.590152	-0.877940
C	4.805141	-0.224605	1.460288
C	6.540574	-0.603473	-0.661830
C	6.173642	-0.235170	1.677273
C	7.047331	-0.425473	0.616981
H	-3.645690	-0.718378	-1.225876
H	-1.909408	0.291900	1.067299
H	-1.684444	-2.445680	0.815443
H	-2.917092	-3.685937	0.897940
H	-2.525331	-2.950106	-0.650249
H	-4.587319	-0.698082	2.427275
H	-2.850781	-0.983687	2.534439
H	-3.967062	-2.315781	2.740850
H	-5.932545	-1.669351	0.438548
H	-5.276528	-3.254752	0.836197
H	-5.094442	-2.617524	-0.792442
H	-4.669777	1.155908	-0.441055
H	-2.427405	1.481213	-2.558069
H	0.046657	1.331188	0.855015
H	0.406783	-2.039366	-1.780719
H	-2.277333	4.697376	0.052238
H	2.439914	1.290350	1.221280
H	2.831861	-2.066027	-1.395295
H	4.789001	-0.701892	-1.884750
H	4.131999	-0.103194	2.299877
H	7.213797	-0.743898	-1.497352
H	6.558216	-0.103883	2.680215
H	8.115878	-0.435099	0.786141

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	1.399498
O1	H37	0.959518
O2	C8	1.390392
O2	C12	1.362235
N3	C8	1.451905
N3	C13	1.343586
N3	N4	1.334987
N4	C16	1.310540
N5	C16	1.349786
N5	C13	1.308293
C6	C7	1.546707
C6	C11	1.533120
C6	C10	1.531336
C6	C9	1.530976
C7	C8	1.546385
C7	H26	1.103389
C8	H27	1.094336
C9	H29	1.091478
C9	H30	1.090947
C9	H28	1.089982
C10	H32	1.091808
C10	H33	1.091161
C10	H31	1.088447
C11	H36	1.092526
C11	H35	1.091153
C11	H34	1.088567
C12	C15	1.390617
C12	C14	1.388862
C13	H38	1.079286
C14	C18	1.387805
C14	H39	1.081717
C15	C19	1.380683
C15	H40	1.082187
C16	H41	1.078455
C17	C20	1.474686
C17	C19	1.395496
C17	C18	1.390482
C18	H42	1.082616
C19	H43	1.082681
C20	C21	1.394452
C20	C22	1.394427
C21	C23	1.385621
C21	H44	1.082969
C22	C24	1.385637
C22	H45	1.082945
C23	C25	1.387027
C23	H46	1.082149
C24	C25	1.386999
C24	H47	1.082140
C25	H48	1.081897

Total SCF energy

	Value	Units
Total Energy	-1090.75561335	Eh
Nuclear Repulsion	2135.95178264	Eh
Electronic Energy	-3226.70739598	Eh
One Electron Energy	-5723.87147177	Eh
Two Electron Energy	2497.16407578	Eh
Potential Energy	-2176.77462508	Eh
Kinetic Energy	1086.01901173	Eh
Virial Ratio	2.00436144
Dispersion correction	-0.024343116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.55002	12.78420	0.23418
y	-16.30551	15.42921	-0.87630
z	6.89975	-7.00345	-0.10371
μ [Debye]			2.32056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75561335	Eh
Nuclear Repulsion	2135.95178264	Eh
Dispersion correction	-0.024343116	Eh

Report data

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