meptyl-dinocap_CONF366_gas

Title:	meptyl-dinocap_CONF366_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422103
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_CONF366_gas
O	-0.931126	1.147631	1.472871
O	0.106272	3.498341	0.697984
O	0.899183	3.419528	-1.290191
O	4.089486	-0.114639	-1.995032
O	3.694447	-2.045775	-1.158190
O	-2.087434	1.567822	-0.402872
N	0.595935	2.918749	-0.239252
N	3.456559	-0.872284	-1.305288
C	-0.348960	-1.612954	1.782750
C	-0.933945	-2.732837	0.912743
C	-1.927013	-2.239072	-0.137768
C	-2.122895	-3.204905	-1.304436
C	0.468300	-0.664743	0.930760
C	-0.898275	-3.371262	-2.204623
C	0.489125	-2.170954	2.932509
C	-0.426718	-2.085824	-2.876013
C	0.131175	0.679593	0.773942
C	1.580952	-1.146933	0.254033
C	0.887929	1.495420	-0.073939
C	2.308360	-0.325993	-0.584716
C	1.969023	0.998768	-0.771596
C	0.781872	-2.306278	-3.774067
C	-2.013038	1.629388	0.788320
C	-3.035660	2.182461	1.675916
C	-2.887616	2.360309	2.988275
C	-3.922318	2.955496	3.873626
H	-1.182784	-1.061421	2.220230
H	-1.425509	-3.460652	1.565049
H	-0.111984	-3.279714	0.441319
H	-1.615915	-1.268897	-0.531877
H	-2.890451	-2.057002	0.346398
H	-2.960755	-2.852155	-1.912725
H	-2.422318	-4.185293	-0.920549
H	-0.066640	-3.804468	-1.638830
H	-1.133973	-4.108961	-2.977758
H	1.320536	-2.779437	2.572822
H	0.903190	-1.374155	3.550246
H	-0.123498	-2.806160	3.572875
H	-1.248402	-1.655747	-3.456570
H	-0.174161	-1.335322	-2.121917
H	1.870055	-2.182779	0.364950
H	2.532977	1.634250	-1.438445
H	0.559872	-3.011878	-4.576251
H	1.110955	-1.375975	-4.237592
H	1.624840	-2.710899	-3.210698
H	-3.945869	2.481009	1.170625
H	-1.957816	2.071667	3.465758
H	-4.185971	2.263251	4.675594
H	-3.536744	3.855507	4.356386
H	-4.829936	3.218455	3.333543

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	1.367930
O1	C17	1.355007
O2	N7	1.205864
O3	N7	1.203001
O4	N8	1.204313
O5	N8	1.206362
O6	C23	1.195100
N7	C19	1.462345
N8	C20	1.461513
C9	C10	1.534033
C9	H27	1.091256
C9	C15	1.528298
C9	C13	1.514234
C10	H28	1.094008
C10	C11	1.527600
C10	H29	1.094045
C11	H30	1.092403
C11	H31	1.093517
C11	C12	1.527193
C12	H33	1.094616
C12	H32	1.093827
C12	C14	1.528956
C13	C18	1.388690
C13	C17	1.394806
C14	H35	1.094299
C14	C16	1.524953
C14	H34	1.095174
C15	H37	1.089925
C15	H36	1.091270
C15	H38	1.090350
C16	H40	1.093480
C16	H39	1.094156
C16	C22	1.521772
C17	C19	1.398983
C18	C20	1.380784
C18	H41	1.081138
C19	C21	1.379186
C20	C21	1.380241
C21	H42	1.080078
C22	H44	1.090236
C22	H43	1.091171
C22	H45	1.091649
C23	C24	1.462693
C24	C25	1.332604
C24	H46	1.083019
C25	C26	1.486170
C25	H47	1.084358
C26	H49	1.091670
C26	H50	1.088397
C26	H48	1.091727

Total SCF energy

	Value	Units
Total Energy	-1261.15516515	Eh
Nuclear Repulsion	2533.12191077	Eh
Electronic Energy	-3794.27707593	Eh
One Electron Energy	-6753.41751702	Eh
Two Electron Energy	2959.14044110	Eh
Potential Energy	-2517.19030907	Eh
Kinetic Energy	1256.03514392	Eh
Virial Ratio	2.00407634
Dispersion correction	-0.028804190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.68449	21.06266	-1.62183
y	-28.03261	27.29234	-0.74027
z	4.12440	-1.85808	2.26632
μ [Debye]			7.32926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15516515	Eh
Final Single Point Energy	-1261.18396934
Nuclear Repulsion	2533.12191077	Eh
Dispersion correction	-0.028804190	Eh

Report data

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