meptyl-dinocap_CONF1320_gas

Title:	meptyl-dinocap_CONF1320_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422199
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_CONF1320_gas
O	-0.766869	1.533044	1.144476
O	0.171048	3.706519	-0.079752
O	2.308399	3.779220	-0.179241
O	3.634719	-2.105958	-1.277414
O	4.441452	-0.193662	-1.804446
O	0.482578	2.399329	2.792358
N	1.261693	3.192059	-0.093767
N	3.609027	-0.900679	-1.295901
C	-0.635931	-1.266383	1.270974
C	-0.974094	-2.563009	0.533398
C	-1.529318	-2.366598	-0.871374
C	-1.854821	-3.683810	-1.563878
C	0.399632	-0.424176	0.557960
C	-2.419083	-3.493528	-2.966859
C	-0.156288	-1.555036	2.696385
C	-2.636028	-4.793348	-3.736227
C	0.317713	0.969449	0.559159
C	1.489999	-1.017117	-0.061519
C	1.323639	1.731589	-0.041899
C	2.474173	-0.244339	-0.648469
C	2.414370	1.133597	-0.639926
C	-3.662984	-5.725335	-3.107221
C	-0.581496	2.309568	2.255814
C	-1.813408	2.962765	2.696677
C	-2.954342	2.978433	2.008565
C	-4.184564	3.686406	2.449392
H	-1.559203	-0.686942	1.338497
H	-1.712075	-3.099168	1.137723
H	-0.101586	-3.224774	0.501824
H	-0.816940	-1.806718	-1.485400
H	-2.430588	-1.746076	-0.819993
H	-2.561031	-4.248776	-0.947837
H	-0.947217	-4.295479	-1.619654
H	-3.365319	-2.944480	-2.906800
H	-1.737915	-2.855330	-3.538363
H	0.066922	-0.640406	3.245468
H	-0.918787	-2.102107	3.252187
H	0.750795	-2.161886	2.688994
H	-2.951264	-4.549934	-4.754058
H	-1.680218	-5.316604	-3.836402
H	1.579664	-2.093844	-0.080531
H	3.191909	1.732015	-1.091216
H	-3.348314	-6.079269	-2.125046
H	-4.626137	-5.226366	-2.984084
H	-3.827511	-6.605910	-3.728360
H	-1.722758	3.489452	3.638743
H	-3.011979	2.464255	1.055674
H	-4.059592	4.172659	3.415297
H	-4.468605	4.445011	1.717394
H	-5.024524	2.992393	2.518003

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	1.355195
O1	C23	1.368366
O2	N7	1.205973
O3	N7	1.203186
O4	N8	1.205695
O5	N8	1.204750
O6	C23	1.195069
N7	C19	1.462703
N8	C20	1.462137
C9	C13	1.513305
C9	C15	1.531396
C9	H27	1.092127
C9	C10	1.529579
C10	C11	1.523232
C10	H28	1.094208
C10	H29	1.095536
C11	H31	1.095434
C11	C12	1.523339
C11	H30	1.094521
C12	H33	1.095899
C12	C14	1.524124
C12	H32	1.094269
C13	C18	1.387167
C13	C17	1.396031
C14	H35	1.094488
C14	H34	1.095638
C14	C16	1.525950
C15	H36	1.089891
C15	H38	1.091385
C15	H37	1.090691
C16	H39	1.092979
C16	H40	1.094260
C16	C22	1.522789
C17	C19	1.397861
C18	C20	1.382134
C18	H41	1.080621
C19	C21	1.380190
C20	C21	1.379260
C21	H42	1.079969
C22	H44	1.091694
C22	H45	1.090090
C22	H43	1.090392
C23	C24	1.462407
C24	C25	1.332469
C24	H46	1.083100
C25	C26	1.486271
C25	H47	1.084298
C26	H48	1.088592
C26	H50	1.091739
C26	H49	1.091779

Total SCF energy

	Value	Units
Total Energy	-1261.15748863	Eh
Nuclear Repulsion	2401.22262049	Eh
Electronic Energy	-3662.38010912	Eh
One Electron Energy	-6489.42930079	Eh
Two Electron Energy	2827.04919167	Eh
Potential Energy	-2517.19447502	Eh
Kinetic Energy	1256.03698640	Eh
Virial Ratio	2.00407671
Dispersion correction	-0.024033430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.73549	39.96944	-2.76605
y	-37.79446	37.01304	-0.78142
z	-5.15471	5.76204	0.60733
μ [Debye]			7.46721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15748863	Eh
Final Single Point Energy	-1261.18152206
Nuclear Repulsion	2401.22262049	Eh
Dispersion correction	-0.024033430	Eh

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