meptyl-dinocap_CONF785_gas

Title:	meptyl-dinocap_CONF785_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422035
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_CONF785_gas
O	-0.898278	1.223663	0.467707
O	2.144918	3.763891	-0.202848
O	0.106683	3.398458	-0.749401
O	4.358878	-1.963931	-0.382791
O	5.066108	0.000303	-0.859534
O	-0.224455	2.493875	2.191695
N	1.196550	3.043826	-0.374829
N	4.209484	-0.775212	-0.518785
C	-0.490667	-1.553590	0.851687
C	-0.734814	-2.662080	-0.178453
C	-1.197263	-2.147218	-1.535271
C	-1.336276	-3.238234	-2.594416
C	0.589745	-0.598416	0.395146
C	-2.296538	-4.373984	-2.249107
C	-0.141639	-2.130647	2.224280
C	-3.725580	-3.925224	-1.968100
C	0.357749	0.768517	0.241879
C	1.861856	-1.085727	0.128422
C	1.401163	1.613014	-0.152286
C	2.878423	-0.232542	-0.253654
C	2.669421	1.125166	-0.388329
C	-4.675233	-5.095753	-1.757873
C	-1.101135	2.145584	1.458589
C	-2.499860	2.578636	1.463125
C	-2.921289	3.485354	2.343520
C	-4.308226	4.009886	2.422123
H	-1.424759	-0.999231	0.954478
H	-1.486995	-3.337830	0.239048
H	0.169455	-3.269743	-0.299386
H	-0.487623	-1.402569	-1.907039
H	-2.145089	-1.613857	-1.414098
H	-0.347493	-3.661235	-2.796929
H	-1.659616	-2.773798	-3.530700
H	-2.305474	-5.081989	-3.083514
H	-1.919509	-4.941698	-1.392122
H	-0.950844	-2.765905	2.585800
H	0.762336	-2.740874	2.188538
H	0.019529	-1.342486	2.959651
H	-3.749765	-3.280257	-1.084519
H	-4.081836	-3.308330	-2.799119
H	2.064119	-2.143093	0.229420
H	3.469772	1.790376	-0.677123
H	-4.357860	-5.717985	-0.919262
H	-5.690650	-4.757914	-1.550357
H	-4.715281	-5.735475	-2.640876
H	-3.166206	2.155152	0.721925
H	-2.206216	3.884309	3.056209
H	-4.313789	5.090419	2.265888
H	-4.968444	3.553806	1.686685
H	-4.726786	3.840256	3.415953

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	1.354902
O1	C23	1.368553
O2	N7	1.203110
O3	N7	1.205769
O4	N8	1.205764
O5	N8	1.204715
O6	C23	1.194705
N7	C19	1.462400
N8	C20	1.461680
C9	C13	1.512639
C9	C15	1.529322
C9	C10	1.532823
C9	H27	1.091058
C10	H29	1.096167
C10	C11	1.523121
C10	H28	1.093948
C11	H31	1.094318
C11	C12	1.526902
C11	H30	1.093756
C12	H33	1.094019
C12	C14	1.526850
C12	H32	1.094364
C13	C17	1.394926
C13	C18	1.388121
C14	H34	1.094343
C14	C16	1.523979
C14	H35	1.094931
C15	H36	1.090441
C15	H38	1.089928
C15	H37	1.091249
C16	C22	1.521898
C16	H40	1.094563
C16	H39	1.094204
C17	C19	1.399019
C18	H41	1.081265
C18	C20	1.381056
C19	C21	1.379199
C20	C21	1.380286
C21	H42	1.080032
C22	H44	1.090078
C22	H43	1.091406
C22	H45	1.091120
C23	C24	1.464236
C24	H46	1.082928
C24	C25	1.332229
C25	C26	1.484893
C25	H47	1.085551
C26	H49	1.088469
C26	H48	1.091784
C26	H50	1.091634

Total SCF energy

	Value	Units
Total Energy	-1261.15777176	Eh
Nuclear Repulsion	2406.59281148	Eh
Electronic Energy	-3667.75058324	Eh
One Electron Energy	-6500.27376118	Eh
Two Electron Energy	2832.52317793	Eh
Potential Energy	-2517.19876490	Eh
Kinetic Energy	1256.04099314	Eh
Virial Ratio	2.00407374
Dispersion correction	-0.024073445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.53336	42.85522	-2.67815
y	-36.00857	35.21672	-0.79185
z	-3.33902	3.85609	0.51707
μ [Debye]			7.21927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15777176	Eh
Final Single Point Energy	-1261.18184521
Nuclear Repulsion	2406.59281148	Eh
Dispersion correction	-0.024073445	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License