meptyl-dinocap_CONF1849_gas

Title:	meptyl-dinocap_CONF1849_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422164
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_CONF1849_gas
O	-1.208996	0.880496	0.767764
O	0.519986	2.985704	-2.026931
O	-0.422135	3.256100	-0.122093
O	4.221210	-1.754099	-0.707636
O	4.379066	0.061401	-1.832073
O	-0.421168	1.671565	2.716335
N	0.236018	2.627839	-0.911626
N	3.805153	-0.686428	-1.081863
C	-0.189164	-1.664985	1.689647
C	-0.392689	-3.063895	1.090037
C	-1.442524	-3.179833	-0.011698
C	-1.171146	-2.395780	-1.291581
C	0.553005	-0.726717	0.763992
C	-2.096028	-2.808408	-2.431375
C	0.554444	-1.747847	3.026187
C	-2.013099	-1.902983	-3.656656
C	0.041514	0.513227	0.384877
C	1.801897	-1.090212	0.279765
C	0.760455	1.331827	-0.486244
C	2.496885	-0.263721	-0.582757
C	1.983528	0.948035	-0.997577
C	-0.631241	-1.848078	-4.294305
C	-1.338704	1.532925	1.964797
C	-2.727753	1.959833	2.153701
C	-3.098855	2.578163	3.273479
C	-4.475099	3.057761	3.559360
H	-1.182369	-1.256498	1.887750
H	-0.691324	-3.724188	1.909129
H	0.561879	-3.463241	0.731590
H	-2.418323	-2.885077	0.388643
H	-1.536655	-4.240564	-0.265062
H	-0.127499	-2.531742	-1.591533
H	-1.298627	-1.324882	-1.111688
H	-1.872059	-3.840392	-2.722780
H	-3.128784	-2.816704	-2.067956
H	-0.017899	-2.339158	3.741638
H	1.529578	-2.225394	2.913077
H	0.711971	-0.758782	3.453148
H	-2.738546	-2.246392	-4.398634
H	-2.324944	-0.891700	-3.377748
H	2.234877	-2.036357	0.572696
H	2.520210	1.581222	-1.688626
H	0.107416	-1.393996	-3.632664
H	-0.273434	-2.846973	-4.551376
H	-0.644634	-1.258567	-5.211043
H	-3.432450	1.765650	1.354513
H	-2.349106	2.755917	4.038140
H	-5.167157	2.842912	2.747090
H	-4.859441	2.597320	4.471593
H	-4.474393	4.135266	3.734556

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	1.369444
O1	C17	1.358405
O2	N7	1.205243
O3	N7	1.204674
O4	N8	1.205434
O5	N8	1.204757
O6	C23	1.194112
N7	C19	1.461380
N8	C20	1.462653
C9	C10	1.535547
C9	C15	1.531717
C9	C13	1.512613
C9	H27	1.092045
C10	H29	1.095062
C10	C11	1.526242
C10	H28	1.093655
C11	C12	1.525282
C11	H30	1.095143
C11	H31	1.094625
C12	H33	1.093360
C12	C14	1.524729
C12	H32	1.094375
C13	C17	1.393848
C13	C18	1.387925
C14	C16	1.525774
C14	H35	1.094864
C14	H34	1.095477
C15	H38	1.088742
C15	H36	1.090456
C15	H37	1.091664
C16	C22	1.522873
C16	H39	1.093039
C16	H40	1.094409
C17	C19	1.394932
C18	H41	1.080958
C18	C20	1.382042
C19	C21	1.380096
C20	C21	1.379842
C21	H42	1.080047
C22	H45	1.090005
C22	H43	1.090676
C22	H44	1.091743
C23	C24	1.465398
C24	H46	1.083054
C24	C25	1.331898
C25	H47	1.085554
C25	C26	1.485190
C26	H48	1.088525
C26	H50	1.091655
C26	H49	1.091739

Total SCF energy

	Value	Units
Total Energy	-1261.15588221	Eh
Nuclear Repulsion	2488.68445170	Eh
Electronic Energy	-3749.84033391	Eh
One Electron Energy	-6664.53755728	Eh
Two Electron Energy	2914.69722337	Eh
Potential Energy	-2517.19692938	Eh
Kinetic Energy	1256.04104717	Eh
Virial Ratio	2.00407219
Dispersion correction	-0.026351591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.94967	26.76084	-2.18883
y	-25.20338	24.38869	-0.81469
z	0.75501	0.50879	1.26379
μ [Debye]			6.74984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15588221	Eh
Final Single Point Energy	-1261.1822338
Nuclear Repulsion	2488.6844517	Eh
Dispersion correction	-0.026351591	Eh

Report data

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