meptyl-dinocap_CONF125_gas

Title:	meptyl-dinocap_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422207
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_CONF125_gas
O	-0.874965	0.614804	0.628686
O	-0.541785	2.628942	-1.113007
O	1.401002	3.517325	-0.959210
O	4.855038	-1.535152	-0.405158
O	5.029193	0.379800	-1.347594
O	-0.338489	2.329430	1.974350
N	0.634108	2.597053	-0.848240
N	4.418833	-0.461834	-0.739019
C	0.202631	-1.876951	1.451067
C	0.110529	-3.203414	0.684583
C	-0.498342	-3.110717	-0.710602
C	-1.946572	-2.635802	-0.739936
C	0.976993	-0.838339	0.670395
C	-2.531066	-2.612042	-2.146067
C	0.828685	-2.083115	2.831197
C	-3.965373	-2.100746	-2.191243
C	0.420487	0.386729	0.302631
C	2.291531	-1.099397	0.307550
C	1.189645	1.321406	-0.398234
C	3.035065	-0.158975	-0.377843
C	2.503311	1.065027	-0.730796
C	-4.537461	-2.064728	-3.600707
C	-1.181428	1.655861	1.461780
C	-2.633888	1.760310	1.616494
C	-3.163125	2.701097	2.397142
C	-4.618465	2.906141	2.608586
H	-0.811399	-1.510763	1.609397
H	-0.479029	-3.897206	1.292071
H	1.107274	-3.651224	0.613852
H	-0.440233	-4.099548	-1.174831
H	0.111506	-2.455092	-1.340537
H	-2.025146	-1.631777	-0.313973
H	-2.555596	-3.285372	-0.100975
H	-1.903966	-1.982507	-2.786597
H	-2.488629	-3.617498	-2.578668
H	0.237520	-2.791407	3.412598
H	1.841951	-2.483002	2.762613
H	0.877676	-1.149257	3.390973
H	-4.595344	-2.729432	-1.554503
H	-4.002783	-1.097192	-1.756207
H	2.742792	-2.045558	0.572327
H	3.091141	1.801331	-1.258810
H	-5.562756	-1.694690	-3.608979
H	-3.948119	-1.414442	-4.248967
H	-4.542635	-3.058319	-4.051734
H	-3.255212	1.063590	1.067141
H	-2.492352	3.379002	2.915707
H	-5.224215	2.188456	2.058546
H	-4.866369	2.827155	3.668773
H	-4.909535	3.911431	2.298425

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	1.368125
O1	C17	1.355185
O2	N7	1.205754
O3	N7	1.203055
O4	N8	1.205715
O5	N8	1.204679
O6	C23	1.194558
N7	C19	1.462328
N8	C20	1.461843
C9	C15	1.529446
C9	C10	1.534759
C9	C13	1.512548
C9	H27	1.089688
C10	C11	1.525076
C10	H28	1.094517
C10	H29	1.095006
C11	H31	1.094795
C11	H30	1.093925
C11	C12	1.524393
C12	C14	1.522958
C12	H32	1.093474
C12	H33	1.095957
C13	C18	1.388459
C13	C17	1.394898
C14	C16	1.523385
C14	H34	1.095375
C14	H35	1.095393
C15	H38	1.089881
C15	H37	1.091477
C15	H36	1.090496
C16	C22	1.521569
C16	H39	1.094325
C16	H40	1.094430
C17	C19	1.398727
C18	C20	1.380942
C18	H41	1.081186
C19	C21	1.379147
C20	C21	1.380405
C21	H42	1.080040
C22	H44	1.091071
C22	H43	1.090058
C22	H45	1.091181
C23	C24	1.464406
C24	H46	1.083167
C24	C25	1.332135
C25	C26	1.484845
C25	H47	1.085542
C26	H48	1.088370
C26	H50	1.091572
C26	H49	1.091646

Total SCF energy

	Value	Units
Total Energy	-1261.15918264	Eh
Nuclear Repulsion	2451.16940238	Eh
Electronic Energy	-3712.32858502	Eh
One Electron Energy	-6589.41310609	Eh
Two Electron Energy	2877.08452107	Eh
Potential Energy	-2517.20214384	Eh
Kinetic Energy	1256.04296120	Eh
Virial Ratio	2.00407329
Dispersion correction	-0.024763876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.21963	39.87470	-2.34492
y	-27.92462	26.76891	-1.15571
z	0.78224	0.31270	1.09495
μ [Debye]			7.20422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15918264	Eh
Final Single Point Energy	-1261.18394652
Nuclear Repulsion	2451.16940238	Eh
Dispersion correction	-0.024763876	Eh

Report data

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