meptyl-dinocap_CONF1238_gas

Title:	meptyl-dinocap_CONF1238_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422209
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_CONF1238_gas
O	-0.729118	1.669417	0.470794
O	0.594740	3.881001	-0.280299
O	2.652875	3.849292	0.310458
O	4.081451	-1.993429	-0.915510
O	5.059751	-0.091188	-1.013318
O	0.040081	2.466094	2.423122
N	1.618052	3.313581	0.010799
N	4.095555	-0.790612	-0.832701
C	-0.727537	-1.124151	0.345769
C	-0.829569	-2.352547	-0.564872
C	-2.203651	-3.011951	-0.543766
C	-2.296123	-4.195656	-1.498800
C	0.500459	-0.290513	0.054036
C	-3.676244	-4.841769	-1.511219
C	-0.732339	-1.504569	1.829664
C	-3.781050	-6.078335	-2.399511
C	0.463035	1.101349	0.166997
C	1.703894	-0.890907	-0.284615
C	1.621030	1.852570	-0.048472
C	2.839928	-0.127973	-0.484218
C	2.820770	1.245344	-0.361077
C	-3.560729	-5.800142	-3.880645
C	-0.845999	2.395121	1.624463
C	-2.175017	3.004539	1.702743
C	-2.508955	3.760122	2.747935
C	-3.818727	4.438752	2.918101
H	-1.607986	-0.507536	0.150591
H	-0.077098	-3.096933	-0.283265
H	-0.599520	-2.057928	-1.593637
H	-2.964196	-2.270298	-0.810991
H	-2.449456	-3.347505	0.468160
H	-1.547270	-4.945902	-1.221595
H	-2.029278	-3.861341	-2.505853
H	-3.948077	-5.117001	-0.487289
H	-4.419364	-4.102811	-1.830758
H	-1.652306	-2.020753	2.102516
H	0.104540	-2.165982	2.061261
H	-0.644556	-0.629685	2.473896
H	-3.064304	-6.831224	-2.057711
H	-4.769875	-6.523959	-2.264370
H	1.761675	-1.965100	-0.384313
H	3.713101	1.835218	-0.510363
H	-3.723614	-6.697184	-4.478166
H	-4.248615	-5.034546	-4.244545
H	-2.547227	-5.456156	-4.088381
H	-2.861868	2.835877	0.882657
H	-1.776776	3.904076	3.536376
H	-4.296519	4.123014	3.847516
H	-3.678855	5.518791	2.994951
H	-4.501032	4.238977	2.093888

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	1.367940
O1	C17	1.355073
O2	N7	1.205766
O3	N7	1.203179
O4	N8	1.205747
O5	N8	1.204778
O6	C23	1.195003
N7	C19	1.462216
N8	C20	1.461893
C9	C15	1.531889
C9	C13	1.512625
C9	C10	1.532525
C9	H27	1.092474
C10	H28	1.095274
C10	H29	1.094569
C10	C11	1.524257
C11	H31	1.094080
C11	H30	1.095394
C11	C12	1.523745
C12	H32	1.095670
C12	C14	1.523926
C12	H33	1.094134
C13	C18	1.386872
C13	C17	1.396940
C14	H35	1.095624
C14	H34	1.094568
C14	C16	1.526153
C15	H38	1.090029
C15	H37	1.091545
C15	H36	1.089602
C16	H40	1.092986
C16	C22	1.523053
C16	H39	1.094255
C17	C19	1.397037
C18	C20	1.382925
C18	H41	1.080356
C19	C21	1.380515
C20	C21	1.378960
C21	H42	1.080043
C22	H45	1.090260
C22	H44	1.091672
C22	H43	1.090068
C23	C24	1.464174
C24	H46	1.082937
C24	C25	1.332234
C25	H47	1.085563
C25	C26	1.484924
C26	H49	1.091767
C26	H48	1.091690
C26	H50	1.088475

Total SCF energy

	Value	Units
Total Energy	-1261.15816400	Eh
Nuclear Repulsion	2349.03466002	Eh
Electronic Energy	-3610.19282402	Eh
One Electron Energy	-6385.18662703	Eh
Two Electron Energy	2774.99380301	Eh
Potential Energy	-2517.19311102	Eh
Kinetic Energy	1256.03494702	Eh
Virial Ratio	2.00407888
Dispersion correction	-0.022898011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.93495	46.11013	-2.82483
y	-41.16917	40.55506	-0.61411
z	-5.50832	5.93024	0.42193
μ [Debye]			7.42570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.158164	Eh
Final Single Point Energy	-1261.18106201
Nuclear Repulsion	2349.03466002	Eh
Dispersion correction	-0.022898011	Eh

Report data

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