meptyl-dinocap_CONF421_gas

Title:	meptyl-dinocap_CONF421_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422095
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_CONF421_gas
O	-1.074584	1.630891	0.797342
O	2.245460	3.685694	-0.190984
O	0.112414	3.726260	-0.373004
O	3.351286	-2.281807	-1.098933
O	4.318586	-0.425219	-1.549083
O	0.049460	2.542263	2.512381
N	1.165866	3.156176	-0.235609
N	3.396395	-1.077269	-1.129874
C	-1.108085	-1.175157	0.965955
C	-1.480375	-2.416627	0.152854
C	-1.905056	-2.112590	-1.279101
C	-2.384583	-3.335180	-2.055789
C	0.038423	-0.394918	0.360639
C	-1.313182	-4.397225	-2.274852
C	-0.758540	-1.541457	2.410611
C	-1.777181	-5.532151	-3.179349
C	0.033932	1.000356	0.338512
C	1.152858	-1.057368	-0.133206
C	1.140541	1.695996	-0.157711
C	2.236836	-0.349799	-0.616766
C	2.254129	1.029691	-0.626963
C	-0.712362	-6.599419	-3.383890
C	-0.966400	2.445726	1.890358
C	-2.245278	3.108815	2.152682
C	-2.370523	3.947217	3.180258
C	-3.610312	4.689314	3.522364
H	-1.989470	-0.531274	0.985984
H	-2.305098	-2.914857	0.672508
H	-0.657054	-3.137182	0.168376
H	-1.078888	-1.646111	-1.825077
H	-2.705097	-1.366027	-1.256464
H	-2.758344	-3.003784	-3.029242
H	-3.242525	-3.783129	-1.542657
H	-0.421407	-3.930092	-2.708250
H	-0.995438	-4.817250	-1.315171
H	0.106024	-2.206570	2.449186
H	-0.520954	-0.659317	3.005464
H	-1.594329	-2.053965	2.888545
H	-2.677248	-5.987921	-2.755514
H	-2.076851	-5.121825	-4.148345
H	1.179980	-2.137888	-0.133890
H	3.108348	1.577743	-0.996174
H	-1.063981	-7.396236	-4.039410
H	0.189137	-6.178411	-3.831773
H	-0.422967	-7.056751	-2.436374
H	-3.068915	2.910973	1.478160
H	-1.507194	4.116323	3.816033
H	-4.433292	4.458142	2.848805
H	-3.923903	4.462549	4.542874
H	-3.429819	5.765335	3.487511

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	1.367605
O1	C17	1.355325
O2	N7	1.203289
O3	N7	1.205668
O4	N8	1.205779
O5	N8	1.204716
O6	C23	1.195075
N7	C19	1.462476
N8	C20	1.461872
C9	H27	1.091708
C9	C10	1.530026
C9	C15	1.530813
C9	C13	1.513163
C10	C11	1.524233
C10	H28	1.094734
C10	H29	1.094211
C11	H30	1.094644
C11	C12	1.525751
C11	H31	1.094502
C12	H33	1.095458
C12	H32	1.094135
C12	C14	1.524411
C13	C17	1.395457
C13	C18	1.387331
C14	H35	1.094701
C14	C16	1.523636
C14	H34	1.096043
C15	H37	1.090169
C15	H36	1.091483
C15	H38	1.090701
C16	H40	1.094131
C16	H39	1.094296
C16	C22	1.521426
C17	C19	1.398119
C18	H41	1.080861
C18	C20	1.381844
C19	C21	1.379941
C20	C21	1.379636
C21	H42	1.079985
C22	H44	1.091122
C22	H45	1.091187
C22	H43	1.090073
C23	C24	1.464251
C24	H46	1.082820
C24	C25	1.332110
C25	H47	1.085423
C25	C26	1.484864
C26	H48	1.088310
C26	H50	1.091611
C26	H49	1.091422

Total SCF energy

	Value	Units
Total Energy	-1261.15882524	Eh
Nuclear Repulsion	2398.30434140	Eh
Electronic Energy	-3659.46316664	Eh
One Electron Energy	-6483.79225452	Eh
Two Electron Energy	2824.32908788	Eh
Potential Energy	-2517.20285757	Eh
Kinetic Energy	1256.04403233	Eh
Virial Ratio	2.00407214
Dispersion correction	-0.023885317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.25388	31.61763	-2.63625
y	-37.86690	37.42477	-0.44214
z	-3.07804	3.97133	0.89328
μ [Debye]			7.16375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15882524	Eh
Final Single Point Energy	-1261.18271056
Nuclear Repulsion	2398.3043414	Eh
Dispersion correction	-0.023885317	Eh

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