Tebufenozide_CONF2_octanol

Title:	Tebufenozide_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344455
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_CONF2_octanol
O	-3.407151	-1.643861	0.194562
O	-0.969587	0.786252	-1.986643
N	-2.466853	0.422941	0.263388
N	-1.268722	1.083194	0.233945
C	-3.738318	1.205522	0.194325
C	-3.400792	2.693529	0.185623
C	-4.500858	0.876354	-1.089986
C	-4.587735	0.913140	1.431606
C	-2.415185	-0.940663	0.249734
C	-1.046280	-1.556482	0.276940
C	-0.515122	1.089737	-0.899719
C	-0.191482	-1.412160	1.365769
C	-0.648691	-2.298953	-0.825401
C	0.923624	1.394117	-0.680445
C	1.078010	-1.976504	1.344821
C	0.620934	-2.872685	-0.870799
C	1.469440	-2.695055	0.215578
C	1.387277	2.229895	0.333594
C	1.846392	0.722998	-1.478761
C	3.676316	1.661630	-0.206213
C	2.031431	-1.761386	2.482285
C	1.049934	-3.665026	-2.069532
C	2.747567	2.365380	0.558062
C	3.203188	0.848471	-1.233687
C	5.143021	1.727967	0.108469
C	5.547289	0.667361	1.130008
H	-4.338011	3.250724	0.163396
H	-2.857578	3.007058	1.077993
H	-2.826584	2.988895	-0.692926
H	-4.856099	-0.150790	-1.117799
H	-3.877739	1.047615	-1.969069
H	-5.373578	1.527107	-1.169614
H	-4.034387	1.135967	2.346490
H	-5.477535	1.545650	1.421737
H	-4.923720	-0.120562	1.478381
H	-0.822368	1.226496	1.128052
H	-0.508313	-0.846250	2.235667
H	-1.318800	-2.414066	-1.669675
H	2.465390	-3.125894	0.183838
H	0.697011	2.797348	0.946680
H	1.505705	0.077105	-2.277577
H	1.507576	-1.600484	3.424429
H	2.705845	-2.608001	2.610962
H	2.652052	-0.879318	2.302605
H	2.129137	-3.814970	-2.086590
H	0.581912	-4.651682	-2.078268
H	0.764910	-3.168255	-2.997842
H	3.091318	3.024553	1.346547
H	3.905680	0.298424	-1.848833
H	5.723115	1.588962	-0.806268
H	5.394915	2.718053	0.494797
H	5.016192	0.802948	2.073477
H	6.616239	0.719519	1.341385
H	5.330189	-0.337758	0.764992

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	1.217180
O2	C11	1.216571
N3	C9	1.364651
N3	C5	1.494599
N3	N4	1.368327
N4	H36	1.009552
N4	C11	1.361304
C5	C7	1.529468
C5	C8	1.529006
C5	C6	1.525832
C6	H29	1.090323
C6	H27	1.090569
C6	H28	1.090736
C7	H32	1.091540
C7	H31	1.091052
C7	H30	1.087196
C8	H33	1.092181
C8	H34	1.091746
C8	H35	1.087940
C9	C10	1.501291
C10	C12	1.391782
C10	C13	1.387262
C11	C14	1.486848
C12	H37	1.085062
C12	C15	1.389436
C13	C16	1.393979
C13	H38	1.084018
C14	C18	1.393476
C14	C19	1.392555
C15	C17	1.394533
C15	C21	1.499704
C16	C17	1.389867
C16	C22	1.499602
C17	H39	1.085609
C18	H40	1.083672
C18	C23	1.385327
C19	C24	1.384449
C19	H41	1.082290
C20	C25	1.501549
C20	C24	1.393119
C20	C23	1.393540
C21	H44	1.093389
C21	H42	1.089931
C21	H43	1.090022
C22	H45	1.089703
C22	H47	1.090770
C22	H46	1.092067
C23	H48	1.083689
C24	H49	1.083721
C25	C26	1.527043
C25	H50	1.092051
C25	H51	1.092232
C26	H52	1.091138
C26	H53	1.090896
C26	H54	1.091161

Solvation input


CPCM Dielectric	-0.03946811Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1115.29995020	Eh
Nuclear Repulsion	2454.30958265	Eh
Electronic Energy	-3569.60953285	Eh
One Electron Energy	-6393.21096295	Eh
Two Electron Energy	2823.60143010	Eh
Potential Energy	-2225.49431198	Eh
Kinetic Energy	1110.19436178	Eh
Virial Ratio	2.00459882
Dispersion correction	-0.032429367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.02503	-5.41284	2.61220
y	3.63178	-2.00301	1.62877
z	6.84679	-4.93329	1.91350
μ [Debye]			9.21308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.2999502	Eh
Final Single Point Energy	-1115.33237956
CPCM Dielectric	-0.03946811	Eh
Nuclear Repulsion	2454.30958265	Eh
Dispersion correction	-0.032429367	Eh

Report data

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