bitertanol_RR_CONF60_gas

Title:	bitertanol_RR_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438730
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_CONF60_gas
O	-3.641832	-1.228559	-1.505802
O	-1.057112	-1.138973	-0.523423
N	-2.063449	0.939515	-0.196794
N	-2.452225	1.331350	-1.415848
N	-1.884827	3.106356	-0.177944
C	-4.603661	-0.714321	0.697057
C	-3.379685	-1.180093	-0.138369
C	-2.055800	-0.459489	0.172687
C	-4.257341	-0.681221	2.187594
C	-5.158751	0.647324	0.272665
C	-5.698990	-1.765157	0.480605
C	0.251893	-0.852363	-0.299815
C	-1.723002	2.017335	0.525670
C	1.128335	-1.183232	-1.327792
C	0.755818	-0.304759	0.873097
C	-2.331991	2.634386	-1.359227
C	3.011929	-0.424886	-0.008938
C	2.485268	-0.977151	-1.177468
C	2.120774	-0.096148	1.006294
C	4.461318	-0.201108	0.145369
C	4.946411	0.975948	0.714404
C	5.380573	-1.162573	-0.273100
C	6.308236	1.184639	0.862814
C	6.742626	-0.953676	-0.127816
C	7.212228	0.220692	0.441648
H	-3.187427	-2.215089	0.174310
H	-1.886660	-0.486396	1.253363
H	-3.596472	0.148464	2.448411
H	-5.162306	-0.554719	2.783659
H	-3.782730	-1.609384	2.516765
H	-5.381411	0.679550	-0.793762
H	-4.493904	1.478850	0.506881
H	-6.095611	0.839563	0.799031
H	-5.976636	-1.841709	-0.569666
H	-6.594655	-1.505840	1.047762
H	-5.375653	-2.754651	0.812180
H	-3.477510	-0.356230	-1.889746
H	-1.371542	1.960946	1.544389
H	0.730489	-1.597689	-2.244555
H	0.116629	-0.061106	1.711022
H	-2.574090	3.266752	-2.198541
H	3.147248	-1.222578	-1.998338
H	2.497098	0.306803	1.938167
H	4.250759	1.747908	1.019416
H	5.024658	-2.094886	-0.693792
H	6.664517	2.108484	1.299479
H	7.439277	-1.715506	-0.452323
H	8.275639	0.383881	0.555747

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	1.393177
O1	H37	0.967147
O2	C12	1.358543
O2	C8	1.394147
N3	C13	1.341475
N3	C8	1.446992
N3	N4	1.338198
N4	C16	1.309796
N5	C13	1.306609
N5	C16	1.348385
C6	C11	1.533249
C6	C7	1.553383
C6	C9	1.530599
C6	C10	1.530461
C7	C8	1.539057
C7	H26	1.098157
C8	H27	1.094163
C9	H30	1.093204
C9	H29	1.090989
C9	H28	1.092314
C10	H32	1.090098
C10	H33	1.091661
C10	H31	1.089900
C11	H36	1.092514
C11	H34	1.089044
C11	H35	1.091388
C12	C15	1.389076
C12	C14	1.390813
C13	H38	1.079116
C14	C18	1.380700
C14	H39	1.081901
C15	C19	1.387215
C15	H40	1.081687
C16	H41	1.078400
C17	C18	1.395647
C17	C19	1.390296
C17	C20	1.474658
C18	H42	1.082719
C19	H43	1.082763
C20	C21	1.394481
C20	C22	1.394475
C21	C23	1.385693
C21	H44	1.082999
C22	C24	1.385617
C22	H45	1.082989
C23	C25	1.387003
C23	H46	1.082175
C24	H47	1.082133
C24	C25	1.387067
C25	H48	1.081893

Total SCF energy

	Value	Units
Total Energy	-1090.75555102	Eh
Nuclear Repulsion	2143.60170144	Eh
Electronic Energy	-3234.35725246	Eh
One Electron Energy	-5739.12469642	Eh
Two Electron Energy	2504.76744396	Eh
Potential Energy	-2176.78280000	Eh
Kinetic Energy	1086.02724898	Eh
Virial Ratio	2.00435376
Dispersion correction	-0.024743703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.72580	19.94566	0.21986
y	-4.33379	4.25697	-0.07682
z	9.18514	-8.21185	0.97329
μ [Debye]			2.54374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75555102	Eh
Final Single Point Energy	-1090.78029472
Nuclear Repulsion	2143.60170144	Eh
Dispersion correction	-0.024743703	Eh

Report data

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