meptyl-dinocap_CONF296_gas

Title:	meptyl-dinocap_CONF296_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422118
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
meptyl-dinocap_CONF296_gas
O	-0.343898	1.281616	1.747281
O	0.995550	3.572571	1.305408
O	1.732882	3.701303	-0.701395
O	4.429532	-0.062186	-2.022894
O	3.836240	-2.029786	-1.421741
O	-1.452513	2.200426	0.024755
N	1.383420	3.086850	0.272122
N	3.725137	-0.829180	-1.417087
C	-0.113942	-1.520249	1.660382
C	-0.549158	-2.747168	0.855405
C	-1.316177	-2.419552	-0.418667
C	-1.750953	-3.664896	-1.180770
C	0.783048	-0.588863	0.874481
C	-2.528915	-3.349464	-2.451111
C	0.586284	-1.925306	2.959088
C	-2.941802	-4.592883	-3.228604
C	0.628787	0.796894	0.938661
C	1.821363	-1.100142	0.109175
C	1.480378	1.629472	0.206271
C	2.649896	-0.258516	-0.608080
C	2.484983	1.111142	-0.584544
C	-3.720757	-4.268164	-4.494642
C	-1.345518	2.040444	1.203678
C	-2.212346	2.559672	2.263268
C	-3.252850	3.335650	1.962964
C	-4.175577	3.937906	2.958294
H	-1.023211	-0.978613	1.928361
H	-1.179950	-3.359079	1.507572
H	0.313751	-3.379962	0.620599
H	-0.706286	-1.792421	-1.076163
H	-2.195401	-1.817063	-0.166169
H	-2.360664	-4.299660	-0.528572
H	-0.866717	-4.259284	-1.435533
H	-3.420956	-2.766880	-2.196689
H	-1.924535	-2.703113	-3.096530
H	1.503304	-2.481300	2.756142
H	0.850413	-1.054909	3.559497
H	-0.061882	-2.562996	3.561396
H	-2.049392	-5.171371	-3.485845
H	-3.543627	-5.240778	-2.584031
H	1.976339	-2.168526	0.056838
H	3.126320	1.764150	-1.157923
H	-4.004344	-5.171833	-5.034314
H	-4.636363	-3.720181	-4.266597
H	-3.131684	-3.650608	-5.174467
H	-1.966590	2.312621	3.288652
H	-3.444189	3.560926	0.918401
H	-4.153027	5.026931	2.885544
H	-5.205421	3.637075	2.757483
H	-3.926639	3.657514	3.980229

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	C17	1.354599
O1	C23	1.369148
O2	N7	1.205839
O3	N7	1.203084
O4	N8	1.204763
O5	N8	1.205745
O6	C23	1.194530
N7	C19	1.462083
N8	C20	1.461606
C9	H27	1.091766
C9	C10	1.530598
C9	C15	1.530041
C9	C13	1.513179
C10	H29	1.095525
C10	H28	1.094374
C10	C11	1.522797
C11	H31	1.095346
C11	C12	1.523389
C11	H30	1.094331
C12	H32	1.095461
C12	C14	1.522658
C12	H33	1.095479
C13	C17	1.395793
C13	C18	1.387515
C14	H35	1.095267
C14	H34	1.095387
C14	C16	1.523503
C15	H37	1.089883
C15	H36	1.091440
C15	H38	1.090662
C16	H40	1.094274
C16	H39	1.094174
C16	C22	1.521534
C17	C19	1.398138
C18	H41	1.080834
C18	C20	1.381758
C19	C21	1.379596
C20	C21	1.379751
C21	H42	1.080044
C22	H45	1.091121
C22	H44	1.091157
C22	H43	1.090085
C23	C24	1.464145
C24	H46	1.082979
C24	C25	1.332281
C25	H47	1.085574
C25	C26	1.484863
C26	H48	1.091685
C26	H49	1.091514
C26	H50	1.088550

Total SCF energy

	Value	Units
Total Energy	-1261.16011536	Eh
Nuclear Repulsion	2395.63036406	Eh
Electronic Energy	-3656.79047941	Eh
One Electron Energy	-6478.48950787	Eh
Two Electron Energy	2821.69902845	Eh
Potential Energy	-2517.20354796	Eh
Kinetic Energy	1256.04343260	Eh
Virial Ratio	2.00407365
Dispersion correction	-0.023212642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.16907	38.12918	-2.03989
y	-34.27169	33.56191	-0.70977
z	-2.30669	4.08782	1.78113
μ [Debye]			7.11582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.16011536	Eh
Final Single Point Energy	-1261.183328
Nuclear Repulsion	2395.63036406	Eh
Dispersion correction	-0.023212642	Eh

Report data

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