meptyl-dinocap_CONF1702_gas

Title:	meptyl-dinocap_CONF1702_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422174
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_CONF1702_gas
O	-0.505904	1.275190	1.227120
O	0.738619	3.639192	1.062525
O	1.954016	3.819587	-0.691465
O	5.059760	0.213895	-1.361368
O	4.445512	-1.787476	-0.911274
O	-1.267110	2.030538	-0.742469
N	1.405898	3.181160	0.168315
N	4.277152	-0.593713	-0.929412
C	-0.137119	-1.492272	1.191280
C	-1.094928	-1.852833	0.043282
C	-2.328928	-2.625238	0.496111
C	-3.363050	-2.826268	-0.607940
C	0.905713	-0.523905	0.680008
C	-2.892657	-3.710640	-1.756640
C	0.479964	-2.733763	1.830606
C	-3.978200	-3.959413	-2.796397
C	0.657820	0.851357	0.677928
C	2.107065	-0.975486	0.155564
C	1.601793	1.732348	0.145502
C	3.022798	-0.085537	-0.376368
C	2.784039	1.272135	-0.399497
C	-3.511683	-4.851375	-3.937434
C	-1.409782	1.935478	0.440141
C	-2.539877	2.462406	1.204337
C	-2.622234	2.469399	2.534269
C	-3.756117	3.052086	3.298190
H	-0.718571	-0.984635	1.964925
H	-0.536366	-2.424315	-0.704761
H	-1.419631	-0.939654	-0.464874
H	-2.797654	-2.083051	1.324118
H	-2.041655	-3.602248	0.896390
H	-3.669709	-1.850654	-1.000100
H	-4.262272	-3.268464	-0.168069
H	-2.025808	-3.260587	-2.250595
H	-2.547015	-4.670557	-1.356191
H	1.242556	-2.470610	2.564093
H	-0.282053	-3.313296	2.349282
H	0.935044	-3.397063	1.092766
H	-4.848785	-4.410438	-2.310329
H	-4.320882	-3.000537	-3.196670
H	2.330476	-2.032369	0.151214
H	3.500003	1.961678	-0.821784
H	-3.193591	-5.828787	-3.570963
H	-4.303966	-5.016273	-4.667715
H	-2.665367	-4.408809	-4.465067
H	-3.319685	2.901622	0.594514
H	-1.817587	2.042614	3.122631
H	-4.214642	2.299058	3.942072
H	-3.400257	3.846792	3.956678
H	-4.526119	3.464821	2.648985

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	1.368324
O1	C17	1.354806
O2	N7	1.206095
O3	N7	1.203015
O4	N8	1.204696
O5	N8	1.205713
O6	C23	1.194972
N7	C19	1.462174
N8	C20	1.462021
C9	C13	1.512161
C9	C15	1.526705
C9	H27	1.092844
C9	C10	1.537954
C10	H28	1.094601
C10	H29	1.094326
C10	C11	1.524605
C11	C12	1.526024
C11	H30	1.095110
C11	H31	1.094211
C12	H32	1.095286
C12	H33	1.094360
C12	C14	1.524105
C13	C17	1.397427
C13	C18	1.386439
C14	H35	1.096024
C14	H34	1.094517
C14	C16	1.523610
C15	H38	1.091546
C15	H36	1.090321
C15	H37	1.088831
C16	H39	1.094351
C16	C22	1.521578
C16	H40	1.094117
C17	C19	1.396677
C18	H41	1.080247
C18	C20	1.383303
C19	C21	1.380770
C20	C21	1.378700
C21	H42	1.080000
C22	H45	1.091106
C22	H43	1.091246
C22	H44	1.090052
C23	C24	1.462451
C24	C25	1.332498
C24	H46	1.083003
C25	C26	1.486200
C25	H47	1.084330
C26	H49	1.091696
C26	H50	1.088449
C26	H48	1.091733

Total SCF energy

	Value	Units
Total Energy	-1261.15729237	Eh
Nuclear Repulsion	2405.44048022	Eh
Electronic Energy	-3666.59777260	Eh
One Electron Energy	-6497.90941296	Eh
Two Electron Energy	2831.31164036	Eh
Potential Energy	-2517.19069492	Eh
Kinetic Energy	1256.03340255	Eh
Virial Ratio	2.00407942
Dispersion correction	-0.024003806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.94381	43.79928	-2.14453
y	-37.79819	36.81304	-0.98514
z	-0.38440	2.21016	1.82576
μ [Debye]			7.58415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15729237	Eh
Final Single Point Energy	-1261.18129618
Nuclear Repulsion	2405.44048022	Eh
Dispersion correction	-0.024003806	Eh

Report data

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