bitertanol_RR_CONF54_gas

Title:	bitertanol_RR_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438740
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF54_gas
O	-4.616042	0.392137	0.046359
O	-1.267176	-0.610190	-0.636189
N	-2.209150	1.505920	-0.465060
N	-2.818200	1.809177	-1.618381
N	-1.760193	3.607072	-0.800740
C	-3.820232	-1.689557	0.872487
C	-3.580357	-0.529857	-0.121909
C	-2.206308	0.158587	0.055312
C	-3.991752	-1.171046	2.303266
C	-5.110154	-2.399168	0.446505
C	-2.680964	-2.711737	0.844312
C	0.062034	-0.468870	-0.392123
C	-1.578568	2.593484	0.003408
C	0.606770	-0.035962	0.810789
C	0.911755	-0.840270	-1.428500
C	-2.525153	3.076268	-1.776582
C	2.848628	-0.353714	-0.060102
C	1.984361	0.018770	0.963261
C	2.281242	-0.787288	-1.258799
C	4.311242	-0.298004	0.118297
C	4.913620	0.789342	0.749780
C	5.125250	-1.334205	-0.337658
C	6.287529	0.838437	0.922959
C	6.499554	-1.285095	-0.166986
C	7.086367	-0.198749	0.465010
H	-3.579667	-0.952811	-1.137140
H	-1.968095	0.251031	1.118708
H	-3.094378	-0.674678	2.680053
H	-4.822799	-0.472865	2.389685
H	-4.187895	-2.007389	2.976707
H	-5.324380	-3.229045	1.122224
H	-5.020260	-2.813375	-0.560185
H	-5.966794	-1.727324	0.459523
H	-2.470246	-3.066925	-0.164582
H	-2.961341	-3.579176	1.443947
H	-1.749647	-2.329475	1.263868
H	-4.625750	0.971079	-0.723367
H	-1.007578	2.596550	0.918734
H	-0.011635	0.234400	1.656165
H	0.485428	-1.164694	-2.368558
H	-2.880701	3.640985	-2.623772
H	2.389444	0.331174	1.917457
H	2.923668	-1.061926	-2.085957
H	4.302653	1.618000	1.085425
H	4.675415	-2.200017	-0.807814
H	6.736374	1.695048	1.408417
H	7.113225	-2.103136	-0.520665
H	8.159279	-0.160433	0.599150

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	1.396793
O1	H37	0.963196
O2	C12	1.358800
O2	C8	1.396840
N3	C13	1.341600
N3	C8	1.444334
N3	N4	1.339050
N4	C16	1.310124
N5	C13	1.306523
N5	C16	1.348771
C6	C9	1.531470
C6	C10	1.532614
C6	C11	1.530875
C6	C7	1.546372
C7	C8	1.547053
C7	H26	1.099811
C8	H27	1.093665
C9	H28	1.092534
C9	H30	1.091542
C9	H29	1.088836
C10	H33	1.088750
C10	H32	1.092279
C10	H31	1.091414
C11	H34	1.090150
C11	H36	1.090643
C11	H35	1.091157
C12	C15	1.390698
C12	C14	1.389656
C13	H38	1.078824
C14	H39	1.081749
C14	C18	1.387083
C15	C19	1.380978
C15	H40	1.081996
C16	H41	1.078448
C17	C20	1.474507
C17	C19	1.395273
C17	C18	1.390314
C18	H42	1.082672
C19	H43	1.082741
C20	C21	1.394257
C20	C22	1.394352
C21	C23	1.385650
C21	H44	1.082872
C22	C24	1.385732
C22	H45	1.083064
C23	H46	1.082088
C23	C25	1.386944
C24	H47	1.082068
C24	C25	1.387053
C25	H48	1.081944

Total SCF energy

	Value	Units
Total Energy	-1090.75682688	Eh
Nuclear Repulsion	2137.55588956	Eh
Electronic Energy	-3228.31271644	Eh
One Electron Energy	-5727.12184615	Eh
Two Electron Energy	2498.80912970	Eh
Potential Energy	-2176.78498365	Eh
Kinetic Energy	1086.02815677	Eh
Virial Ratio	2.00435410
Dispersion correction	-0.024106506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.66860	13.20828	0.53968
y	-15.00926	14.36903	-0.64023
z	9.62787	-9.23189	0.39598
μ [Debye]			2.35435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75682688	Eh
Final Single Point Energy	-1090.78093339
Nuclear Repulsion	2137.55588956	Eh
Dispersion correction	-0.024106506	Eh

Report data

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