meptyldinocap_CONF838_gas

Title:	meptyldinocap_CONF838_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/238187
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
meptyldinocap_CONF838_gas
O	-0.596850	0.616953	0.604041
O	0.195741	3.136203	1.055383
O	1.811568	3.737998	-0.214433
O	5.572962	0.751799	-0.242866
O	5.228788	-1.360802	-0.184071
O	-0.886356	1.571731	-1.407262
N	1.162618	2.911219	0.371154
N	4.859422	-0.213795	-0.143999
C	0.253767	-2.033761	0.385694
C	-0.228154	-2.324230	-1.049808
C	-1.376250	-3.326748	-1.201347
C	-2.786606	-2.749336	-1.090224
C	1.211182	-0.863146	0.336934
C	-3.222782	-2.295335	0.297323
C	0.870504	-3.269192	1.035642
C	-4.678884	-1.849000	0.335746
C	0.732318	0.448655	0.399443
C	2.573698	-1.056624	0.169449
C	1.614192	1.523755	0.272681
C	3.428462	0.023431	0.040262
C	2.966225	1.321621	0.077374
C	-5.129585	-1.406124	1.719625
C	-1.346680	1.240532	-0.355444
C	-2.729456	1.382765	0.104501
C	-3.665673	1.877901	-0.703473
C	-5.092613	2.053812	-0.331740
H	-0.598050	-1.742938	1.000361
H	0.639955	-2.689065	-1.608556
H	-0.512525	-1.390300	-1.543985
H	-1.262154	-4.157749	-0.498656
H	-1.285725	-3.777533	-2.192571
H	-3.491421	-3.511091	-1.438689
H	-2.885480	-1.912782	-1.790607
H	-3.069957	-3.108851	1.015572
H	-2.598992	-1.466069	0.640736
H	0.108959	-4.029907	1.201481
H	1.643107	-3.726246	0.414605
H	1.309646	-3.034493	2.005612
H	-4.818464	-1.029563	-0.376350
H	-5.319595	-2.664038	-0.013645
H	2.975366	-2.058385	0.128964
H	3.637389	2.160346	-0.034128
H	-4.518184	-0.582288	2.093278
H	-6.166815	-1.070368	1.716978
H	-5.049913	-2.219022	2.442746
H	-2.961880	1.072507	1.115690
H	-3.377812	2.179455	-1.705835
H	-5.305630	1.700761	0.675731
H	-5.375492	3.106265	-0.396229
H	-5.739414	1.517727	-1.028795

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	1.368104
O1	C17	1.355313
O2	N7	1.205669
O3	N7	1.203167
O4	N8	1.204693
O5	N8	1.205679
O6	C23	1.194953
N7	C19	1.462420
N8	C20	1.462147
C9	C10	1.541845
C9	C15	1.526135
C9	C13	1.513063
C9	H27	1.089948
C10	C11	1.531708
C10	H28	1.094951
C10	H29	1.094213
C11	C12	1.528024
C11	H30	1.094237
C11	H31	1.092670
C12	C14	1.523697
C12	H33	1.095507
C12	H32	1.094743
C13	C17	1.397870
C13	C18	1.386339
C14	C16	1.523458
C14	H34	1.095922
C14	H35	1.093036
C15	H37	1.091559
C15	H38	1.090308
C15	H36	1.089101
C16	C22	1.521312
C16	H39	1.094550
C16	H40	1.094016
C17	C19	1.396284
C18	C20	1.383412
C18	H41	1.080047
C19	C21	1.380940
C20	C21	1.378527
C21	H42	1.079978
C22	H43	1.091849
C22	H45	1.090896
C22	H44	1.090223
C23	C24	1.464189
C24	C25	1.332098
C24	H46	1.082952
C25	C26	1.485021
C25	H47	1.085600
C26	H49	1.091713
C26	H50	1.091615
C26	H48	1.088586

Total SCF energy

	Value	Units
Total Energy	-1261.15484523	Eh
Nuclear Repulsion	2484.08594325	Eh
Electronic Energy	-3745.24078848	Eh
One Electron Energy	-6655.05057495	Eh
Two Electron Energy	2909.80978647	Eh
Potential Energy	-2517.18917373	Eh
Kinetic Energy	1256.03432850	Eh
Virial Ratio	2.00407673
Dispersion correction	-0.028523958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.20489	48.65336	-2.55153
y	-30.57450	29.12860	-1.44590
z	1.45139	-1.06961	0.38179
μ [Debye]			7.51731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15484523	Eh
Nuclear Repulsion	2484.08594325	Eh
Dispersion correction	-0.028523958	Eh

Report data

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