meptyl-dinocap_CONF711_gas

Title:	meptyl-dinocap_CONF711_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422045
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_CONF711_gas
O	-0.720753	0.698884	0.729615
O	-0.340111	2.852431	-0.805256
O	1.650318	3.630014	-0.669132
O	4.871586	-1.599954	-0.663168
O	5.109293	0.382009	-1.438386
O	-0.091644	2.198492	2.273737
N	0.842997	2.740895	-0.599499
N	4.478361	-0.481990	-0.884519
C	0.276800	-1.883284	1.348686
C	-0.180323	-2.980250	0.375409
C	-1.187609	-2.535470	-0.681306
C	-2.574011	-2.241653	-0.116904
C	1.075047	-0.819903	0.625901
C	-3.567528	-1.708088	-1.144351
C	1.074278	-2.481472	2.508173
C	-3.948823	-2.701659	-2.235973
C	0.559519	0.450645	0.365812
C	2.360888	-1.108802	0.189050
C	1.351078	1.407899	-0.277679
C	3.124205	-0.148539	-0.446030
C	2.641609	1.124117	-0.673288
C	-5.009438	-2.153175	-3.179365
C	-0.971404	1.667179	1.665678
C	-2.402324	1.923080	1.828893
C	-3.345435	1.492083	0.991756
C	-4.793322	1.795659	1.129103
H	-0.609322	-1.418006	1.781756
H	-0.615222	-3.796411	0.961487
H	0.701450	-3.405204	-0.115177
H	-1.259934	-3.324908	-1.433207
H	-0.811186	-1.655185	-1.213417
H	-2.493679	-1.515172	0.695898
H	-2.977381	-3.153501	0.337041
H	-4.478889	-1.394170	-0.623641
H	-3.159331	-0.802722	-1.608968
H	1.447308	-1.707872	3.178719
H	0.438979	-3.149599	3.089789
H	1.927439	-3.069468	2.166457
H	-3.064562	-2.982154	-2.813869
H	-4.311364	-3.623944	-1.771380
H	2.777847	-2.091284	0.360306
H	3.247966	1.876822	-1.155113
H	-5.265890	-2.873436	-3.956038
H	-5.927608	-1.906662	-2.643624
H	-4.665644	-1.244072	-3.675094
H	-2.649380	2.552719	2.674600
H	-3.065449	0.890142	0.134755
H	-5.373336	0.872311	1.183090
H	-5.012295	2.393194	2.011867
H	-5.152615	2.334640	0.250564

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	1.353910
O1	C23	1.369903
O2	N7	1.206035
O3	N7	1.202975
O4	N8	1.205598
O5	N8	1.204715
O6	C23	1.194155
N7	C19	1.462393
N8	C20	1.461917
C9	C13	1.513405
C9	C15	1.529121
C9	H27	1.090525
C9	C10	1.536087
C10	H29	1.094890
C10	H28	1.094871
C10	C11	1.526139
C11	H30	1.092611
C11	C12	1.525447
C11	H31	1.095326
C12	H32	1.093103
C12	C14	1.525587
C12	H33	1.095555
C13	C17	1.395603
C13	C18	1.388412
C14	C16	1.524535
C14	H34	1.095565
C14	H35	1.096440
C15	H36	1.089606
C15	H38	1.091051
C15	H37	1.090081
C16	H40	1.094483
C16	H39	1.092959
C16	C22	1.521751
C17	C19	1.398922
C18	H41	1.080951
C18	C20	1.381334
C19	C21	1.379315
C20	C21	1.379927
C21	H42	1.079995
C22	H44	1.091248
C22	H43	1.089846
C22	H45	1.091059
C23	C24	1.462756
C24	H46	1.082914
C24	C25	1.332672
C25	C26	1.485732
C25	H47	1.084055
C26	H49	1.088241
C26	H48	1.091743
C26	H50	1.091523

Total SCF energy

	Value	Units
Total Energy	-1261.15601204	Eh
Nuclear Repulsion	2476.95509409	Eh
Electronic Energy	-3738.11110613	Eh
One Electron Energy	-6640.68295263	Eh
Two Electron Energy	2902.57184649	Eh
Potential Energy	-2517.19406330	Eh
Kinetic Energy	1256.03805126	Eh
Virial Ratio	2.00407469
Dispersion correction	-0.026907084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.36878	44.89701	-2.47177
y	-29.99792	28.46077	-1.53714
z	-1.76445	2.22449	0.46004
μ [Debye]			7.49036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15601204	Eh
Final Single Point Energy	-1261.18291912
Nuclear Repulsion	2476.95509409	Eh
Dispersion correction	-0.026907084	Eh

Report data

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