Tebufenozide_CONF6_water

Title:	Tebufenozide_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344401
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H28N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Tebufenozide_CONF6_water
O	-3.358095	-1.631761	0.501602
O	-1.065024	0.576166	-2.036512
N	-2.489237	0.457245	0.278321
N	-1.308537	1.137182	0.135679
C	-3.782487	1.190663	0.117803
C	-4.537477	0.685088	-1.111793
C	-4.623591	1.035805	1.384000
C	-3.483294	2.673546	-0.077532
C	-2.390048	-0.891265	0.444784
C	-0.998045	-1.448907	0.519973
C	-0.575296	0.994093	-1.000083
C	-0.570922	-2.268614	-0.515288
C	-0.143409	-1.158167	1.579011
C	0.875182	1.278026	-0.853735
C	0.727410	-2.773600	-0.525874
C	1.153370	-1.657318	1.593418
C	1.572902	-2.455671	0.530497
C	1.748243	0.559538	-1.667572
C	1.402143	2.122099	0.123182
C	3.649555	1.462946	-0.479165
C	1.196479	-3.629735	-1.662883
C	2.103619	-1.285891	2.691818
C	3.116082	0.646560	-1.473377
C	2.772179	2.215051	0.299481
C	5.124333	1.474714	-0.204050
C	5.500929	0.399688	0.812867
H	-5.427595	1.297032	-1.261697
H	-3.922782	0.768128	-2.008159
H	-4.864893	-0.346893	-1.013490
H	-5.530601	1.633293	1.286947
H	-4.081576	1.397053	2.258776
H	-4.928397	0.008542	1.568113
H	-2.920110	2.870750	-0.989397
H	-4.434799	3.198541	-0.161621
H	-2.945050	3.106053	0.765884
H	-0.852125	1.400770	0.997000
H	-1.238381	-2.491902	-1.339474
H	-0.479082	-0.520703	2.390142
H	2.590646	-2.830967	0.523467
H	1.362288	-0.100878	-2.432981
H	0.757929	2.726721	0.750072
H	0.835735	-3.250089	-2.618672
H	2.283678	-3.674727	-1.705861
H	0.829510	-4.653000	-1.564925
H	2.634554	-0.363150	2.444353
H	1.584652	-1.116302	3.634616
H	2.856453	-2.056766	2.851085
H	3.779602	0.060179	-2.097517
H	3.165421	2.876011	1.062193
H	5.675895	1.307737	-1.131269
H	5.423661	2.454079	0.174202
H	6.574524	0.403796	1.002958
H	5.228910	-0.594164	0.454670
H	4.992785	0.562073	1.764478

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	C9	1.220114
O2	C11	1.220115
N3	C9	1.362361
N3	N4	1.369932
N3	C5	1.495381
N4	H36	1.009784
N4	C11	1.359438
C5	C8	1.525324
C5	C7	1.527970
C5	C6	1.528896
C6	H28	1.090054
C6	H29	1.087129
C6	H27	1.090530
C7	H31	1.090648
C7	H30	1.090449
C7	H32	1.087232
C8	H33	1.089754
C8	H34	1.089978
C8	H35	1.090009
C9	C10	1.501429
C10	C13	1.391580
C10	C12	1.387847
C11	C14	1.485235
C12	C15	1.393122
C12	H37	1.083809
C13	H38	1.084883
C13	C16	1.389602
C14	C19	1.394458
C14	C18	1.393123
C15	C21	1.498593
C15	C17	1.389912
C16	C22	1.499138
C16	C17	1.393978
C17	H39	1.084758
C18	C23	1.384293
C18	H40	1.082110
C19	C24	1.384457
C19	H41	1.083315
C20	C25	1.500266
C20	C23	1.392673
C20	C24	1.393463
C21	H44	1.091482
C21	H43	1.088978
C21	H42	1.089862
C22	H45	1.092969
C22	H47	1.089208
C22	H46	1.089475
C23	H48	1.083352
C24	H49	1.083161
C25	C26	1.526966
C25	H50	1.091713
C25	H51	1.091709
C26	H54	1.090937
C26	H52	1.090302
C26	H53	1.090890

Solvation input


CPCM Dielectric	-0.04962432Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1115.28685036	Eh
Nuclear Repulsion	2472.43735509	Eh
Electronic Energy	-3587.72420544	Eh
One Electron Energy	-6429.58717026	Eh
Two Electron Energy	2841.86296482	Eh
Potential Energy	-2225.51566964	Eh
Kinetic Energy	1110.22881928	Eh
Virial Ratio	2.00455585
Dispersion correction	-0.033577186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.07050	-5.22616	2.84434
y	3.84530	-1.80929	2.03600
z	5.74442	-3.96287	1.78154
μ [Debye]			9.97780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.28685036	Eh
Final Single Point Energy	-1115.32042754
CPCM Dielectric	-0.04962432	Eh
Nuclear Repulsion	2472.43735509	Eh
Dispersion correction	-0.033577186	Eh

Report data

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