meptyl-dinocap_CONF1267_gas

Title:	meptyl-dinocap_CONF1267_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422206
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_CONF1267_gas
O	-0.550476	1.052929	0.093278
O	0.410407	3.302855	-1.033686
O	2.311046	3.868099	-0.223732
O	5.622473	0.377926	-0.385388
O	5.034932	-1.635934	0.043225
O	-0.271366	2.443571	1.834603
N	1.465721	3.059261	-0.503957
N	4.799836	-0.467900	-0.141965
C	0.003526	-1.621591	0.579688
C	-0.640886	-2.078106	-0.739605
C	-1.915962	-2.892228	-0.555240
C	-2.583145	-3.229337	-1.884090
C	1.092051	-0.612595	0.288995
C	-3.837411	-4.088477	-1.755697
C	0.497290	-2.801037	1.412072
C	-4.996695	-3.410439	-1.033967
C	0.763940	0.727409	0.058483
C	2.423767	-0.985852	0.202895
C	1.767146	1.658224	-0.214708
C	3.402262	-0.045469	-0.068261
C	3.095617	1.283945	-0.265343
C	-6.251172	-4.271758	-1.005524
C	-0.994594	1.961828	1.015450
C	-2.429942	2.190812	0.836484
C	-3.087603	3.020911	1.644631
C	-4.537248	3.327018	1.544805
H	-0.768540	-1.116953	1.167576
H	0.093312	-2.656862	-1.310810
H	-0.874630	-1.201943	-1.350387
H	-2.605455	-2.325845	0.078765
H	-1.703433	-3.822630	-0.019922
H	-1.860324	-3.750403	-2.519343
H	-2.831272	-2.302114	-2.411781
H	-4.169027	-4.378274	-2.757510
H	-3.587856	-5.023836	-1.242743
H	1.150751	-3.466247	0.844692
H	1.038295	-2.469350	2.298678
H	-0.344740	-3.400801	1.753628
H	-4.709334	-3.162582	-0.008608
H	-5.217833	-2.457141	-1.524591
H	2.708922	-2.014982	0.364539
H	3.865908	2.015051	-0.462099
H	-6.068217	-5.219262	-0.496161
H	-7.069444	-3.772689	-0.486228
H	-6.594875	-4.504564	-2.014653
H	-2.930202	1.673347	0.027234
H	-2.534703	3.518153	2.435467
H	-5.021297	2.787118	0.732989
H	-5.046868	3.078359	2.477713
H	-4.689456	4.396301	1.385978

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	1.354571
O1	C23	1.368846
O2	N7	1.205669
O3	N7	1.203046
O4	N8	1.204744
O5	N8	1.205765
O6	C23	1.194214
N7	C19	1.461994
N8	C20	1.461880
C9	C15	1.525699
C9	H27	1.093781
C9	C10	1.537598
C9	C13	1.512436
C10	H29	1.093322
C10	H28	1.095573
C10	C11	1.524009
C11	H30	1.094602
C11	H31	1.094249
C11	C12	1.524670
C12	H32	1.094315
C12	C14	1.525710
C12	H33	1.095339
C13	C18	1.385713
C13	C17	1.398715
C14	C16	1.524654
C14	H35	1.095580
C14	H34	1.094340
C15	H37	1.090309
C15	H36	1.091529
C15	H38	1.088757
C16	H39	1.093330
C16	C22	1.521970
C16	H40	1.094710
C17	C19	1.395519
C18	H41	1.080070
C18	C20	1.383943
C19	C21	1.381117
C20	C21	1.378483
C21	H42	1.080082
C22	H43	1.091186
C22	H44	1.090095
C22	H45	1.091179
C23	C24	1.464475
C24	H46	1.083012
C24	C25	1.332173
C25	C26	1.484970
C25	H47	1.085527
C26	H50	1.091677
C26	H49	1.091724
C26	H48	1.088504

Total SCF energy

	Value	Units
Total Energy	-1261.15837083	Eh
Nuclear Repulsion	2376.62396874	Eh
Electronic Energy	-3637.78233957	Eh
One Electron Energy	-6440.27405852	Eh
Two Electron Energy	2802.49171895	Eh
Potential Energy	-2517.19531065	Eh
Kinetic Energy	1256.03693982	Eh
Virial Ratio	2.00407745
Dispersion correction	-0.023062082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.44224	53.68542	-2.75682
y	-37.25173	36.14568	-1.10605
z	-2.46845	2.70610	0.23765
μ [Debye]			7.57433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15837083	Eh
Final Single Point Energy	-1261.18143291
Nuclear Repulsion	2376.62396874	Eh
Dispersion correction	-0.023062082	Eh

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