meptyl-dinocap_CONF1384_gas

Title:	meptyl-dinocap_CONF1384_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422193
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_CONF1384_gas
O	-0.416357	1.451315	1.375306
O	1.283583	3.490446	1.839424
O	2.539357	3.895003	0.152305
O	4.958529	0.053872	-1.446225
O	3.974856	-1.847144	-1.503517
O	-0.884910	2.925579	-0.252601
N	1.864038	3.168295	0.832715
N	4.025874	-0.675502	-1.223145
C	-0.545259	-1.243013	0.672809
C	-0.735501	-2.381253	-0.334609
C	-2.099764	-3.054868	-0.242826
C	-2.275330	-4.157789	-1.279603
C	0.650035	-0.373115	0.349294
C	-3.649012	-4.815155	-1.218583
C	-0.415718	-1.760824	2.108672
C	-3.819292	-5.999921	-2.165358
C	0.667648	0.975494	0.717393
C	1.772135	-0.897835	-0.273564
C	1.781248	1.766389	0.426050
C	2.862604	-0.094585	-0.555404
C	2.880484	1.243857	-0.225886
C	-3.706287	-5.638688	-3.640534
C	-1.127644	2.488339	0.832031
C	-2.180187	2.912765	1.757040
C	-2.991895	3.919605	1.437268
C	-4.073893	4.444772	2.308097
H	-1.440298	-0.617109	0.620045
H	0.042157	-3.140858	-0.199022
H	-0.609149	-1.989602	-1.348902
H	-2.884496	-2.302312	-0.375829
H	-2.250264	-3.477077	0.755076
H	-1.501662	-4.919870	-1.133462
H	-2.103090	-3.741160	-2.276441
H	-3.836266	-5.151948	-0.194051
H	-4.418696	-4.065788	-1.433776
H	-1.294122	-2.334148	2.402906
H	0.456423	-2.409439	2.208178
H	-0.306536	-0.944487	2.821776
H	-3.080117	-6.768326	-1.919206
H	-4.795965	-6.455715	-1.983719
H	1.794839	-1.939483	-0.558221
H	3.729651	1.869006	-0.459466
H	-2.710414	-5.278694	-3.900018
H	-3.910660	-6.501895	-4.274078
H	-4.418961	-4.857291	-3.911177
H	-2.260904	2.398960	2.706865
H	-2.857958	4.405372	0.475783
H	-3.898947	5.498168	2.535548
H	-5.036790	4.396059	1.796029
H	-4.153974	3.900086	3.247004

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	1.354371
O1	C23	1.369852
O2	N7	1.205891
O3	N7	1.202962
O4	N8	1.204822
O5	N8	1.205801
O6	C23	1.194372
N7	C19	1.462043
N8	C20	1.461691
C9	C15	1.531865
C9	C13	1.513312
C9	C10	1.531886
C9	H27	1.093451
C10	H28	1.095507
C10	H29	1.094598
C10	C11	1.524269
C11	H31	1.093947
C11	H30	1.095370
C11	C12	1.523865
C12	H33	1.094044
C12	C14	1.524092
C12	H32	1.095759
C13	C18	1.386503
C13	C17	1.398053
C14	H35	1.095569
C14	H34	1.094605
C14	C16	1.526122
C15	H36	1.089435
C15	H38	1.089424
C15	H37	1.091436
C16	H39	1.094265
C16	C22	1.522959
C16	H40	1.092992
C17	C19	1.396603
C18	C20	1.383390
C18	H41	1.080081
C19	C21	1.380717
C20	C21	1.378524
C21	H42	1.080026
C22	H43	1.090271
C22	H45	1.091665
C22	H44	1.090079
C23	C24	1.464113
C24	H46	1.082903
C24	C25	1.332235
C25	H47	1.085524
C25	C26	1.484878
C26	H48	1.091780
C26	H49	1.091676
C26	H50	1.088413

Total SCF energy

	Value	Units
Total Energy	-1261.15813384	Eh
Nuclear Repulsion	2350.79050261	Eh
Electronic Energy	-3611.94863644	Eh
One Electron Energy	-6388.71412352	Eh
Two Electron Energy	2776.76548708	Eh
Potential Energy	-2517.19278409	Eh
Kinetic Energy	1256.03465026	Eh
Virial Ratio	2.00407909
Dispersion correction	-0.022647540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.92581	46.33589	-2.58992
y	-41.36453	40.58344	-0.78109
z	-4.17609	5.28881	1.11272
μ [Debye]			7.43488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15813384	Eh
Final Single Point Energy	-1261.18078137
Nuclear Repulsion	2350.79050261	Eh
Dispersion correction	-0.022647540	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License