meptyl-dinocap_CONF871_gas

Title:	meptyl-dinocap_CONF871_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422011
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_CONF871_gas
O	-0.351933	0.847885	0.924594
O	0.654804	3.313742	1.260957
O	2.123440	3.811934	-0.216436
O	5.657765	0.588082	-0.693391
O	5.191239	-1.497772	-0.565184
O	-0.821072	1.834317	-1.037046
N	1.506581	3.028596	0.457290
N	4.902640	-0.329245	-0.494148
C	0.286491	-1.836722	0.631055
C	-0.451356	-2.060650	-0.700933
C	-1.717509	-2.907073	-0.601449
C	-2.758013	-2.341776	0.363510
C	1.311228	-0.740774	0.446077
C	-4.160671	-2.912947	0.169404
C	0.883384	-3.133804	1.166493
C	-4.868959	-2.390166	-1.075777
C	0.930287	0.600248	0.559199
C	2.625605	-1.023713	0.110940
C	1.854611	1.615749	0.313922
C	3.524541	-0.000063	-0.133100
C	3.155533	1.325571	-0.048725
C	-6.272853	-2.954393	-1.236962
C	-1.184018	1.482149	0.045735
C	-2.525367	1.599579	0.623516
C	-3.534491	2.075087	-0.104873
C	-4.933792	2.210067	0.373396
H	-0.435436	-1.486063	1.371014
H	0.245583	-2.521074	-1.408781
H	-0.720288	-1.097321	-1.142715
H	-1.476233	-3.935585	-0.316811
H	-2.141770	-2.974936	-1.606629
H	-2.803158	-1.251756	0.256359
H	-2.439442	-2.527385	1.393356
H	-4.112881	-4.006946	0.135037
H	-4.770431	-2.669459	1.044765
H	1.515084	-3.636957	0.432202
H	1.477064	-2.964178	2.065121
H	0.089355	-3.832193	1.429753
H	-4.915524	-1.297256	-1.024007
H	-4.282770	-2.621136	-1.969380
H	2.953681	-2.049562	0.028885
H	3.860103	2.118770	-0.251189
H	-6.900624	-2.708322	-0.378773
H	-6.763453	-2.560159	-2.127060
H	-6.254796	-4.041678	-1.326891
H	-2.668095	1.274792	1.646816
H	-3.333439	2.384543	-1.125781
H	-5.052722	1.893540	1.408045
H	-5.268171	3.245657	0.288740
H	-5.607824	1.616759	-0.248235

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	1.356070
O1	C23	1.366400
O2	N7	1.205285
O3	N7	1.203345
O4	N8	1.204741
O5	N8	1.205732
O6	C23	1.195059
N7	C19	1.462127
N8	C20	1.462147
C9	C13	1.511756
C9	C15	1.524925
C9	H27	1.091641
C9	C10	1.539076
C10	H29	1.093389
C10	H28	1.094880
C10	C11	1.526261
C11	H31	1.093156
C11	H30	1.094107
C11	C12	1.527532
C12	H32	1.096204
C12	H33	1.093856
C12	C14	1.526880
C13	C17	1.398661
C13	C18	1.385626
C14	C16	1.524942
C14	H34	1.095581
C14	H35	1.094235
C15	H36	1.091509
C15	H37	1.090303
C15	H38	1.089741
C16	H39	1.095126
C16	H40	1.093385
C16	C22	1.521595
C17	C19	1.394911
C18	H41	1.080154
C18	C20	1.384016
C19	C21	1.381345
C20	C21	1.378619
C21	H42	1.080081
C22	H43	1.091392
C22	H44	1.090130
C22	H45	1.091147
C23	C24	1.465209
C24	H46	1.083052
C24	C25	1.332287
C25	H47	1.085559
C25	C26	1.484926
C26	H49	1.091523
C26	H48	1.088500
C26	H50	1.092135

Total SCF energy

	Value	Units
Total Energy	-1261.15657513	Eh
Nuclear Repulsion	2438.74341435	Eh
Electronic Energy	-3699.89998947	Eh
One Electron Energy	-6564.41377111	Eh
Two Electron Energy	2864.51378164	Eh
Potential Energy	-2517.18961237	Eh
Kinetic Energy	1256.03303724	Eh
Virial Ratio	2.00407914
Dispersion correction	-0.026120443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.79071	54.18677	-2.60394
y	-33.75620	32.38294	-1.37326
z	-1.56952	2.24065	0.67113
μ [Debye]			7.67470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15657513	Eh
Final Single Point Energy	-1261.18269557
Nuclear Repulsion	2438.74341435	Eh
Dispersion correction	-0.026120443	Eh

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