meptyl-dinocap_CONF442_gas

Title:	meptyl-dinocap_CONF442_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422090
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_CONF442_gas
O	-0.529107	0.733837	0.821142
O	0.397020	3.224664	1.193175
O	1.899634	3.764633	-0.233995
O	5.539201	0.647514	-0.587830
O	5.131143	-1.451345	-0.472571
O	-0.950800	1.712266	-1.154575
N	1.283183	2.963463	0.418481
N	4.805894	-0.291925	-0.411580
C	0.225099	-1.956644	0.558133
C	-0.222749	-2.407484	-0.842552
C	-1.291618	-3.498872	-0.853850
C	-2.597249	-3.144171	-0.144974
C	1.197327	-0.808719	0.408923
C	-3.338993	-1.969012	-0.771754
C	0.805426	-3.105859	1.379367
C	-4.630746	-1.589185	-0.054354
C	0.770193	0.517678	0.502152
C	2.531691	-1.051389	0.118310
C	1.674804	1.560732	0.287520
C	3.407638	-0.003840	-0.097149
C	2.994943	1.310585	-0.028095
C	-5.705531	-2.667135	-0.087818
C	-1.335084	1.384409	-0.071579
C	-2.673080	1.558748	0.497739
C	-3.637739	2.143304	-0.210850
C	-5.023597	2.368764	0.271894
H	-0.649094	-1.587896	1.097196
H	0.654794	-2.768664	-1.388986
H	-0.574826	-1.537412	-1.403565
H	-0.884786	-4.415601	-0.418795
H	-1.511438	-3.744136	-1.897145
H	-2.408233	-2.932226	0.913564
H	-3.237996	-4.029617	-0.154014
H	-2.689358	-1.090014	-0.794284
H	-3.559538	-2.200681	-1.819637
H	1.222920	-2.750612	2.321456
H	0.028206	-3.830155	1.621163
H	1.588513	-3.648366	0.846754
H	-4.403263	-1.328099	0.984252
H	-5.025298	-0.676804	-0.509647
H	2.890507	-2.068104	0.046999
H	3.681456	2.124808	-0.207508
H	-5.403760	-3.565852	0.450323
H	-6.631223	-2.315795	0.368401
H	-5.936613	-2.960474	-1.113504
H	-2.846997	1.202147	1.505340
H	-3.405594	2.487316	-1.213934
H	-5.182742	1.980251	1.276068
H	-5.257171	3.435119	0.273398
H	-5.744202	1.896567	-0.398534

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	1.355234
O1	C23	1.367404
O2	N7	1.205679
O3	N7	1.203167
O4	N8	1.204719
O5	N8	1.205720
O6	C23	1.195008
N7	C19	1.462249
N8	C20	1.461841
C9	C13	1.511695
C9	C15	1.527056
C9	H27	1.091227
C9	C10	1.538097
C10	H29	1.093489
C10	H28	1.095045
C10	C11	1.527657
C11	H30	1.093242
C11	C12	1.527413
C11	H31	1.094047
C12	H32	1.095970
C12	H33	1.093002
C12	C14	1.524479
C13	C17	1.396590
C13	C18	1.387037
C14	H35	1.095614
C14	C16	1.525633
C14	H34	1.093239
C15	H36	1.089969
C15	H38	1.091428
C15	H37	1.089560
C16	H39	1.094814
C16	C22	1.522583
C16	H40	1.093344
C17	C19	1.397265
C18	H41	1.080529
C18	C20	1.382413
C19	C21	1.380200
C20	C21	1.379420
C21	H42	1.080022
C22	H43	1.090116
C22	H44	1.090175
C22	H45	1.091549
C23	C24	1.464497
C24	H46	1.082899
C24	C25	1.332055
C25	H47	1.085547
C25	C26	1.484748
C26	H49	1.091637
C26	H48	1.088409
C26	H50	1.091657

Total SCF energy

	Value	Units
Total Energy	-1261.15615721	Eh
Nuclear Repulsion	2469.18084375	Eh
Electronic Energy	-3730.33700096	Eh
One Electron Energy	-6625.30951931	Eh
Two Electron Energy	2894.97251835	Eh
Potential Energy	-2517.19522309	Eh
Kinetic Energy	1256.03906588	Eh
Virial Ratio	2.00407399
Dispersion correction	-0.027647083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.34502	49.80832	-2.53670
y	-32.33891	31.00506	-1.33385
z	0.11475	0.50825	0.62300
μ [Debye]			7.45494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15615721	Eh
Final Single Point Energy	-1261.18380429
Nuclear Repulsion	2469.18084375	Eh
Dispersion correction	-0.027647083	Eh

Report data

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