meptyl-dinocap_CONF771_gas

Title:	meptyl-dinocap_CONF771_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422038
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_CONF771_gas
O	-0.754066	0.570809	0.016740
O	1.685771	3.736371	-0.400763
O	-0.109138	2.884560	-1.200668
O	5.152940	-1.321180	0.025777
O	5.454249	0.742794	-0.458156
O	-0.656939	2.049698	1.704247
N	0.964869	2.808249	-0.657341
N	4.757342	-0.202927	-0.190805
C	0.181338	-2.008736	0.575069
C	-0.328858	-2.620484	-0.741318
C	-1.298052	-3.790533	-0.581286
C	-2.544423	-3.497756	0.252968
C	1.103818	-0.852106	0.255662
C	-3.367824	-2.298787	-0.208564
C	0.840864	-3.052904	1.471822
C	-3.923487	-2.416555	-1.622311
C	0.591819	0.420815	-0.013781
C	2.476038	-1.035597	0.175118
C	1.457386	1.473075	-0.321847
C	3.314513	0.022270	-0.126393
C	2.824777	1.288612	-0.364690
C	-4.778753	-1.219370	-2.011955
C	-1.309159	1.474132	0.885939
C	-2.751091	1.572345	0.654299
C	-3.502696	2.381451	1.399309
C	-4.966269	2.565794	1.228905
H	-0.675068	-1.609241	1.124379
H	0.535293	-2.959399	-1.321916
H	-0.798841	-1.836410	-1.341585
H	-0.776628	-4.646923	-0.145530
H	-1.594414	-4.116748	-1.581825
H	-2.261265	-3.346930	1.299523
H	-3.177996	-4.389851	0.250833
H	-4.199715	-2.158196	0.488659
H	-2.766771	-1.387441	-0.135091
H	1.310547	-2.594917	2.342613
H	0.098753	-3.759351	1.840870
H	1.598121	-3.637088	0.945701
H	-3.105143	-2.520206	-2.340397
H	-4.514833	-3.333633	-1.704760
H	2.902443	-2.009247	0.366532
H	3.484653	2.114107	-0.587422
H	-4.196712	-0.295651	-1.992456
H	-5.184947	-1.323784	-3.017919
H	-5.620342	-1.093805	-1.328213
H	-3.180575	0.983670	-0.146794
H	-3.022719	2.958252	2.183724
H	-5.193463	3.609240	1.001683
H	-5.372771	1.944508	0.432679
H	-5.493140	2.330167	2.155533

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	1.354561
O1	C23	1.370995
O2	N7	1.202889
O3	N7	1.206034
O4	N8	1.205776
O5	N8	1.204800
O6	C23	1.194276
N7	C19	1.462128
N8	C20	1.461718
C9	C15	1.526246
C9	H27	1.093055
C9	C10	1.538639
C9	C13	1.513533
C10	H28	1.094858
C10	H29	1.093607
C10	C11	1.527731
C11	H30	1.093238
C11	H31	1.093309
C11	C12	1.528116
C12	C14	1.525951
C12	H32	1.094625
C12	H33	1.094190
C13	C18	1.386775
C13	C17	1.398238
C14	H35	1.094173
C14	H34	1.094499
C14	C16	1.523585
C15	H36	1.090244
C15	H38	1.091564
C15	H37	1.089033
C16	H39	1.093653
C16	H40	1.094313
C16	C22	1.522023
C17	C19	1.396912
C18	H41	1.080025
C18	C20	1.383124
C19	C21	1.380442
C20	C21	1.378495
C21	H42	1.080041
C22	H44	1.089890
C22	H43	1.091975
C22	H45	1.091578
C23	C24	1.463718
C24	H46	1.082933
C24	C25	1.332142
C25	C26	1.484946
C25	H47	1.085534
C26	H48	1.091800
C26	H50	1.091674
C26	H49	1.088676

Total SCF energy

	Value	Units
Total Energy	-1261.15650155	Eh
Nuclear Repulsion	2468.73881683	Eh
Electronic Energy	-3729.89531838	Eh
One Electron Energy	-6624.41395450	Eh
Two Electron Energy	2894.51863612	Eh
Potential Energy	-2517.18573683	Eh
Kinetic Energy	1256.02923528	Eh
Virial Ratio	2.00408212
Dispersion correction	-0.026849490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.40469	45.83526	-2.56942
y	-31.04588	29.61867	-1.42722
z	-0.69797	0.92368	0.22571
μ [Debye]			7.49285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15650155	Eh
Final Single Point Energy	-1261.18335104
Nuclear Repulsion	2468.73881683	Eh
Dispersion correction	-0.026849490	Eh

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