meptyl-dinocap_CONF1064_gas

Title:	meptyl-dinocap_CONF1064_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422238
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_CONF1064_gas
O	-0.748419	1.152148	0.616470
O	-0.012277	3.333401	-0.784543
O	2.042408	3.844202	-0.460811
O	4.576680	-1.751160	-0.673284
O	5.109309	0.228630	-1.290961
O	-0.003755	2.571536	2.189493
N	1.129664	3.062084	-0.507966
N	4.341337	-0.579596	-0.834387
C	-0.178759	-1.542017	1.026223
C	-1.103019	-2.023577	-0.104138
C	-2.268667	-2.880683	0.379427
C	-3.328400	-3.125199	-0.690696
C	0.837822	-0.573642	0.463631
C	-2.847562	-3.950220	-1.878341
C	0.465718	-2.706557	1.772397
C	-3.952835	-4.232637	-2.888442
C	0.506888	0.772084	0.277639
C	2.099594	-0.998195	0.077366
C	1.446133	1.657335	-0.254771
C	3.015314	-0.102609	-0.445654
C	2.712005	1.232465	-0.606668
C	-3.478477	-5.063961	-4.071122
C	-0.921007	2.111378	1.578478
C	-2.344045	2.424939	1.722313
C	-2.747879	3.331314	2.611254
C	-4.159973	3.737307	2.825775
H	-0.795224	-0.999713	1.748597
H	-0.501791	-2.572973	-0.835441
H	-1.504391	-1.154842	-0.634317
H	-2.740061	-2.385965	1.235277
H	-1.904013	-3.843944	0.748298
H	-3.710341	-2.162301	-1.047141
H	-4.181087	-3.633726	-0.230389
H	-2.024510	-3.438535	-2.387265
H	-2.434717	-4.898795	-1.516613
H	-0.288707	-3.267116	2.322121
H	0.955877	-3.411486	1.098276
H	1.203858	-2.361125	2.496677
H	-4.778785	-4.746288	-2.386936
H	-4.363580	-3.284322	-3.248093
H	2.382444	-2.033535	0.198818
H	3.435768	1.929708	-1.002209
H	-3.096188	-6.032852	-3.745887
H	-4.285516	-5.250399	-4.779752
H	-2.675681	-4.560961	-4.612548
H	-3.045894	1.911636	1.076729
H	-1.998996	3.821643	3.225415
H	-4.851134	3.197819	2.180851
H	-4.453544	3.570754	3.863947
H	-4.279328	4.806433	2.639821

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	1.369441
O1	C17	1.354640
O2	N7	1.205876
O3	N7	1.202927
O4	N8	1.205779
O5	N8	1.204770
O6	C23	1.194335
N7	C19	1.462047
N8	C20	1.461837
C9	C10	1.537489
C9	C15	1.525870
C9	H27	1.093594
C9	C13	1.512513
C10	H28	1.094584
C10	H29	1.094025
C10	C11	1.525517
C11	C12	1.525774
C11	H30	1.095188
C11	H31	1.094034
C12	H32	1.095493
C12	C14	1.523931
C12	H33	1.094330
C13	C18	1.386187
C13	C17	1.398245
C14	H34	1.094641
C14	H35	1.095939
C14	C16	1.523710
C15	H38	1.090301
C15	H37	1.091613
C15	H36	1.088843
C16	C22	1.521462
C16	H40	1.094240
C16	H39	1.094321
C17	C19	1.396177
C18	C20	1.383534
C18	H41	1.080131
C19	C21	1.380861
C20	C21	1.378530
C21	H42	1.080015
C22	H45	1.091161
C22	H43	1.091179
C22	H44	1.090059
C23	C24	1.464256
C24	H46	1.082982
C24	C25	1.332221
C25	C26	1.484877
C25	H47	1.085561
C26	H48	1.088429
C26	H50	1.091721
C26	H49	1.091662

Total SCF energy

	Value	Units
Total Energy	-1261.15857204	Eh
Nuclear Repulsion	2377.79054356	Eh
Electronic Energy	-3638.94911561	Eh
One Electron Energy	-6442.67372745	Eh
Two Electron Energy	2803.72461184	Eh
Potential Energy	-2517.19405119	Eh
Kinetic Energy	1256.03547915	Eh
Virial Ratio	2.00407878
Dispersion correction	-0.023019097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.06352	44.41021	-2.65331
y	-38.14931	37.18327	-0.96604
z	-2.92846	3.80466	0.87620
μ [Debye]			7.51487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15857204	Eh
Final Single Point Energy	-1261.18159114
Nuclear Repulsion	2377.79054356	Eh
Dispersion correction	-0.023019097	Eh

Report data

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