bitertanol_RR_CONF67_gas

Title:	bitertanol_RR_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210638
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_gas
O	-3.642809	-1.702821	-0.988480
O	-1.057047	-1.264418	-0.100297
N	-2.078095	0.790552	-0.512235
N	-2.473603	0.732542	-1.789219
N	-1.901632	2.827256	-1.251909
C	-4.607457	-0.471553	0.907527
C	-3.380169	-1.186353	0.278504
C	-2.061977	-0.393247	0.319314
C	-5.171673	0.660130	0.045912
C	-5.696343	-1.539619	1.064987
C	-4.261249	0.069443	2.297197
C	0.248460	-0.901235	0.002577
C	-1.734352	2.052342	-0.213220
C	1.123425	-1.520019	-0.883226
C	0.750307	-0.008248	0.940904
C	-2.354961	1.973479	-2.191494
C	3.002043	-0.357909	0.109461
C	2.477304	-1.254802	-0.822071
C	2.111363	0.255366	0.983700
C	4.448176	-0.074067	0.166499
C	5.105423	0.048080	1.390415
C	5.193710	0.076876	-1.002347
C	6.463933	0.315161	1.444673
C	6.553132	0.339649	-0.949481
C	7.194159	0.461045	0.274489
H	-3.178450	-2.049058	0.927694
H	-1.894410	-0.043098	1.341904
H	-5.391593	0.326302	-0.967923
H	-6.111717	1.010900	0.476108
H	-4.514732	1.527633	-0.015764
H	-5.368554	-2.352375	1.717047
H	-5.971481	-1.973356	0.104681
H	-6.594795	-1.105787	1.507566
H	-3.783004	-0.688880	2.922975
H	-5.167058	0.387304	2.815415
H	-3.604939	0.941855	2.259812
H	-3.470422	-1.018719	-1.650585
H	-1.374632	2.353030	0.758707
H	0.730094	-2.220186	-1.608178
H	0.110254	0.485518	1.659903
H	-2.602892	2.272176	-3.197590
H	3.142986	-1.770487	-1.502571
H	2.478362	0.973949	1.705569
H	4.552409	-0.093287	2.310763
H	4.699839	0.012349	-1.963968
H	6.955638	0.399522	2.404992
H	7.111730	0.458996	-1.868580
H	8.255368	0.667462	0.316010

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	1.393186
O1	H37	0.967520
O2	C8	1.394595
O2	C12	1.358983
N3	C8	1.446760
N3	C13	1.341523
N3	N4	1.338088
N4	C16	1.309895
N5	C16	1.348059
N5	C13	1.306656
C6	C7	1.553333
C6	C10	1.533373
C6	C11	1.530921
C6	C9	1.530172
C7	C8	1.538932
C7	H26	1.098362
C8	H27	1.093789
C9	H29	1.091692
C9	H30	1.089925
C9	H28	1.089802
C10	H31	1.092337
C10	H33	1.091468
C10	H32	1.089044
C11	H34	1.093330
C11	H36	1.092357
C11	H35	1.090906
C12	C14	1.390361
C12	C15	1.389149
C13	H38	1.079099
C14	C18	1.380966
C14	H39	1.081896
C15	C19	1.387010
C15	H40	1.081865
C16	H41	1.078387
C17	C20	1.474829
C17	C18	1.395536
C17	C19	1.390579
C18	H42	1.082656
C19	H43	1.082656
C20	C21	1.394584
C20	C22	1.394563
C21	C23	1.385578
C21	H44	1.082982
C22	C24	1.385595
C22	H45	1.082953
C23	C25	1.387027
C23	H46	1.082175
C24	C25	1.386995
C24	H47	1.082136
C25	H48	1.081895

Total SCF energy

	Value	Units
Total Energy	-1090.75539287	Eh
Nuclear Repulsion	2143.83661878	Eh
Electronic Energy	-3234.59201164	Eh
One Electron Energy	-5739.60401166	Eh
Two Electron Energy	2505.01200001	Eh
Potential Energy	-2176.78337838	Eh
Kinetic Energy	1086.02798552	Eh
Virial Ratio	2.00435293
Dispersion correction	-0.024734781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.68797	19.93319	0.24522
y	-1.07117	1.34990	0.27872
z	10.19729	-9.26694	0.93036
μ [Debye]			2.54609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75539287	Eh
Final Single Point Energy	-1090.78012765
Nuclear Repulsion	2143.83661878	Eh
Dispersion correction	-0.024734781	Eh

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