meptyl-dinocap_CONF278_gas

Title:	meptyl-dinocap_CONF278_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422122
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_CONF278_gas
O	-0.874699	0.642587	0.502095
O	1.562385	3.591394	-0.729991
O	-0.377893	2.754687	-1.080155
O	4.881952	-1.555807	-0.232251
O	5.158066	0.409474	-1.036724
O	-0.431932	2.273038	1.980324
N	0.774060	2.682614	-0.731504
N	4.489424	-0.455649	-0.530961
C	0.100944	-1.905289	1.264698
C	0.051059	-3.197965	0.439956
C	-0.465588	-3.042836	-0.986525
C	-1.893999	-2.518659	-1.086305
C	0.946091	-0.844747	0.594678
C	-2.408200	-2.493009	-2.521020
C	0.616321	-2.176504	2.679250
C	-3.763846	-1.812080	-2.684437
C	0.438603	0.411546	0.261956
C	2.279057	-1.111655	0.312718
C	1.273373	1.371193	-0.319908
C	3.087359	-0.146573	-0.255287
C	2.604330	1.107999	-0.568401
C	-4.900835	-2.502504	-1.943008
C	-1.236988	1.637339	1.368382
C	-2.696569	1.748512	1.414045
C	-3.282172	2.641757	2.210127
C	-4.749534	2.840421	2.322448
H	-0.918285	-1.531285	1.358739
H	-0.584466	-3.908326	0.978153
H	1.045834	-3.655180	0.417547
H	-0.410544	-4.019561	-1.476396
H	0.202141	-2.389930	-1.557887
H	-1.954537	-1.506103	-0.677174
H	-2.546470	-3.138988	-0.463164
H	-1.676912	-1.974092	-3.148438
H	-2.463926	-3.516562	-2.907398
H	-0.033405	-2.888839	3.188813
H	1.621951	-2.600488	2.670142
H	0.645992	-1.264565	3.275429
H	-3.685686	-0.772774	-2.350155
H	-4.008214	-1.765135	-3.748639
H	2.693738	-2.081553	0.549942
H	3.242824	1.862834	-1.003227
H	-5.856639	-2.020858	-2.150494
H	-4.989667	-3.548446	-2.242442
H	-4.758135	-2.482727	-0.862001
H	-3.276157	1.092712	0.775829
H	-2.652349	3.278983	2.823022
H	-5.078632	2.695373	3.353221
H	-5.015427	3.864990	2.055420
H	-5.311089	2.162261	1.682449

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	C23	1.367932
O1	C17	1.354920
O2	N7	1.203054
O3	N7	1.205715
O4	N8	1.205676
O5	N8	1.204706
O6	C23	1.194446
N7	C19	1.462378
N8	C20	1.461954
C9	C13	1.512597
C9	C15	1.529748
C9	C10	1.534177
C9	H27	1.089748
C10	C11	1.525070
C10	H29	1.095046
C10	H28	1.094605
C11	H31	1.094807
C11	H30	1.094073
C11	C12	1.524820
C12	H33	1.094911
C12	C14	1.524293
C12	H32	1.093765
C13	C17	1.395177
C13	C18	1.388359
C14	H35	1.095470
C14	H34	1.094400
C14	C16	1.525826
C15	H38	1.089928
C15	H37	1.091392
C15	H36	1.090513
C16	H40	1.092907
C16	C22	1.522874
C16	H39	1.094537
C17	C19	1.398688
C18	H41	1.081174
C18	C20	1.381074
C19	C21	1.379299
C20	C21	1.380329
C21	H42	1.080057
C22	H43	1.090227
C22	H45	1.090564
C22	H44	1.091580
C23	C24	1.464521
C24	H46	1.083197
C24	C25	1.332128
C25	C26	1.485003
C25	H47	1.085529
C26	H50	1.088505
C26	H49	1.091671
C26	H48	1.091713

Total SCF energy

	Value	Units
Total Energy	-1261.15794108	Eh
Nuclear Repulsion	2458.48818736	Eh
Electronic Energy	-3719.64612845	Eh
One Electron Energy	-6604.02563762	Eh
Two Electron Energy	2884.37950917	Eh
Potential Energy	-2517.19792133	Eh
Kinetic Energy	1256.03998025	Eh
Virial Ratio	2.00407468
Dispersion correction	-0.025145255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.88661	41.44941	-2.43719
y	-28.77588	27.59628	-1.17961
z	0.28205	0.53415	0.81620
μ [Debye]			7.18820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15794108	Eh
Final Single Point Energy	-1261.18308634
Nuclear Repulsion	2458.48818736	Eh
Dispersion correction	-0.025145255	Eh

Report data

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