meptyl-dinocap_CONF1230_gas

Title:	meptyl-dinocap_CONF1230_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422211
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_CONF1230_gas
O	-0.681416	1.539118	0.278928
O	2.600069	3.872975	0.406870
O	0.604687	3.799011	-0.366372
O	4.404865	-1.913952	-0.550203
O	5.300490	0.030634	-0.588336
O	-0.154723	2.380032	2.292000
N	1.623033	3.284508	0.023695
N	4.355941	-0.710657	-0.489640
C	-0.538554	-1.254760	0.216713
C	-0.504295	-2.494875	-0.683221
C	-1.846307	-3.212815	-0.771662
C	-1.798684	-4.417117	-1.705493
C	0.671406	-0.367380	0.026587
C	-3.103325	-5.204485	-1.780160
C	-0.658096	-1.620861	1.699523
C	-4.267773	-4.440309	-2.400183
C	0.559564	1.022663	0.107297
C	1.928463	-0.915448	-0.180065
C	1.698025	1.824440	-0.006976
C	3.042962	-0.102950	-0.280903
C	2.949297	1.269638	-0.187055
C	-5.521416	-5.293057	-2.532500
C	-0.948351	2.267255	1.405656
C	-2.303760	2.817111	1.339696
C	-2.782938	3.549715	2.344037
C	-4.130902	4.171967	2.370777
H	-1.425468	-0.681796	-0.063582
H	0.253069	-3.202155	-0.328255
H	-0.198788	-2.199542	-1.691973
H	-2.605443	-2.501953	-1.111812
H	-2.164525	-3.546806	0.220797
H	-0.999204	-5.087519	-1.375138
H	-1.516346	-4.086886	-2.711066
H	-2.931093	-6.114540	-2.362976
H	-3.383179	-5.542183	-0.776149
H	-0.684322	-0.735550	2.334974
H	-1.566499	-2.190004	1.894196
H	0.191951	-2.226830	2.018500
H	-4.498951	-3.554344	-1.802651
H	-3.970725	-4.069524	-3.386284
H	2.043866	-1.987186	-0.252796
H	3.824597	1.898237	-0.258747
H	-5.858254	-5.654809	-1.559575
H	-6.343545	-4.731916	-2.976916
H	-5.341726	-6.166709	-3.161152
H	-2.888396	2.624725	0.448681
H	-2.147005	3.721310	3.206933
H	-4.695216	3.825671	3.238881
H	-4.046929	5.256026	2.470199
H	-4.708224	3.953535	1.474102

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	1.367828
O1	C17	1.355070
O2	N7	1.203211
O3	N7	1.205775
O4	N8	1.205811
O5	N8	1.204751
O6	C23	1.195061
N7	C19	1.462314
N8	C20	1.461777
C9	C13	1.512480
C9	C15	1.532007
C9	C10	1.532625
C9	H27	1.092460
C10	H29	1.094594
C10	H28	1.095375
C10	C11	1.524551
C11	H31	1.094435
C11	H30	1.094219
C11	C12	1.524681
C12	H32	1.094414
C12	C14	1.525651
C12	H33	1.095420
C13	C18	1.386822
C13	C17	1.396869
C14	H34	1.094321
C14	H35	1.095626
C14	C16	1.524576
C15	H36	1.090074
C15	H38	1.091570
C15	H37	1.089503
C16	H40	1.094584
C16	C22	1.521942
C16	H39	1.093353
C17	C19	1.397139
C18	C20	1.382906
C18	H41	1.080384
C19	C21	1.380549
C20	C21	1.378977
C21	H42	1.080012
C22	H44	1.090083
C22	H45	1.091219
C22	H43	1.091287
C23	C24	1.464181
C24	H46	1.082922
C24	C25	1.332299
C25	H47	1.085562
C25	C26	1.484897
C26	H49	1.091843
C26	H48	1.091776
C26	H50	1.088595

Total SCF energy

	Value	Units
Total Energy	-1261.15817826	Eh
Nuclear Repulsion	2354.49317757	Eh
Electronic Energy	-3615.65135583	Eh
One Electron Energy	-6396.07362125	Eh
Two Electron Energy	2780.42226542	Eh
Potential Energy	-2517.19240223	Eh
Kinetic Energy	1256.03422396	Eh
Virial Ratio	2.00407947
Dispersion correction	-0.022956549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.62615	49.81534	-2.81081
y	-40.12688	39.42025	-0.70663
z	-5.98127	6.12166	0.14039
μ [Debye]			7.37547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15817826	Eh
Final Single Point Energy	-1261.18113481
Nuclear Repulsion	2354.49317757	Eh
Dispersion correction	-0.022956549	Eh

Report data

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