meptyl-dinocap_CONF310_gas

Title:	meptyl-dinocap_CONF310_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422117
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_CONF310_gas
O	-0.381390	1.209557	1.524525
O	0.987898	3.515221	1.387378
O	2.041115	3.726882	-0.465187
O	4.239182	-1.969140	-1.133830
O	4.907702	0.022368	-1.548608
O	-1.208528	2.165934	-0.330282
N	1.542741	3.072485	0.412773
N	4.126084	-0.769655	-1.087125
C	-0.113829	-1.606961	1.341448
C	-0.755298	-2.440241	0.225599
C	-1.569889	-1.618090	-0.766412
C	-2.094893	-2.425973	-1.949366
C	0.890030	-0.624933	0.778061
C	-3.037029	-3.563485	-1.572866
C	0.535745	-2.497630	2.400839
C	-3.624651	-4.274378	-2.785689
C	0.713674	0.755983	0.868029
C	2.026897	-1.103862	0.141366
C	1.659617	1.618817	0.304247
C	2.944393	-0.233685	-0.414131
C	2.771539	1.134307	-0.352352
C	-4.539165	-5.431075	-2.409687
C	-1.295843	1.966214	0.844640
C	-2.340300	2.431920	1.758984
C	-3.340894	3.188599	1.310636
C	-4.433915	3.733882	2.154942
H	-0.911871	-1.047445	1.831888
H	-1.394260	-3.191014	0.698449
H	0.018873	-3.004319	-0.307975
H	-0.964167	-0.792932	-1.151235
H	-2.411592	-1.152846	-0.241823
H	-1.248084	-2.829643	-2.514862
H	-2.612270	-1.746195	-2.632685
H	-2.511974	-4.297916	-0.953686
H	-3.851024	-3.172644	-0.951536
H	-0.210724	-3.151618	2.852258
H	1.312732	-3.136608	1.978345
H	0.987688	-1.907047	3.197495
H	-4.176742	-3.553408	-3.395869
H	-2.810865	-4.641349	-3.418370
H	2.190413	-2.169992	0.065277
H	3.486374	1.811061	-0.796709
H	-5.379483	-5.090523	-1.802481
H	-4.949578	-5.921618	-3.292436
H	-4.004261	-6.187316	-1.832772
H	-2.259373	2.160029	2.804183
H	-3.365015	3.440024	0.254828
H	-4.345015	3.432892	3.197126
H	-4.438215	4.824563	2.111665
H	-5.406222	3.407222	1.782044

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	1.354947
O1	C23	1.367844
O2	N7	1.205703
O3	N7	1.203090
O4	N8	1.205710
O5	N8	1.204655
O6	C23	1.194970
N7	C19	1.462391
N8	C20	1.461704
C9	C15	1.528904
C9	H27	1.091082
C9	C10	1.533283
C9	C13	1.513115
C10	H29	1.096461
C10	H28	1.093398
C10	C11	1.524328
C11	C12	1.525675
C11	H31	1.095495
C11	H30	1.093560
C12	H33	1.093939
C12	H32	1.095363
C12	C14	1.524239
C13	C17	1.395036
C13	C18	1.388244
C14	H34	1.094740
C14	H35	1.096082
C14	C16	1.523682
C15	H38	1.089817
C15	H37	1.091102
C15	H36	1.090273
C16	H40	1.094167
C16	C22	1.521730
C16	H39	1.094039
C17	C19	1.398978
C18	H41	1.081277
C18	C20	1.381153
C19	C21	1.379218
C20	C21	1.380253
C21	H42	1.080018
C22	H45	1.091262
C22	H44	1.090100
C22	H43	1.091242
C23	C24	1.464171
C24	H46	1.083012
C24	C25	1.332204
C25	H47	1.085600
C25	C26	1.484884
C26	H48	1.088414
C26	H49	1.091548
C26	H50	1.091394

Total SCF energy

	Value	Units
Total Energy	-1261.15895706	Eh
Nuclear Repulsion	2409.69203234	Eh
Electronic Energy	-3670.85098940	Eh
One Electron Energy	-6506.58233475	Eh
Two Electron Energy	2835.73134535	Eh
Potential Energy	-2517.19964220	Eh
Kinetic Energy	1256.04068514	Eh
Virial Ratio	2.00407493
Dispersion correction	-0.024129575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.74807	44.43561	-2.31246
y	-35.48002	34.72056	-0.75946
z	-2.46957	3.84418	1.37461
μ [Debye]			7.10513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15895706	Eh
Final Single Point Energy	-1261.18308663
Nuclear Repulsion	2409.69203234	Eh
Dispersion correction	-0.024129575	Eh

Report data

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