meptyl-dinocap_CONF1972_gas

Title:	meptyl-dinocap_CONF1972_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422155
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_CONF1972_gas
O	-0.922089	1.037556	0.360193
O	0.013253	3.344785	-0.596745
O	2.027659	3.760948	-0.002656
O	4.536889	-1.822960	-0.357999
O	5.158279	0.196684	-0.704923
O	-0.434310	2.107640	2.270671
N	1.114341	3.012689	-0.235953
N	4.329338	-0.638628	-0.447429
C	-0.385001	-1.711238	0.677446
C	-0.388406	-2.949847	-0.223996
C	-0.540612	-2.669259	-1.716737
C	-1.752289	-1.820030	-2.099446
C	0.664822	-0.698131	0.281950
C	-3.099674	-2.339940	-1.605340
C	-0.190354	-2.097947	2.145443
C	-3.459337	-3.735603	-2.100274
C	0.368586	0.661726	0.183716
C	1.973310	-1.104436	0.062627
C	1.382264	1.580687	-0.102949
C	2.959232	-0.179765	-0.223600
C	2.685405	1.170715	-0.297968
C	-4.846940	-4.172589	-1.653497
C	-1.243478	1.803938	1.445613
C	-2.670041	2.134206	1.420107
C	-3.219434	2.833767	2.411707
C	-4.650503	3.224255	2.480346
H	-1.365881	-1.242565	0.591127
H	-1.203513	-3.595770	0.116804
H	0.521915	-3.535854	-0.061123
H	-0.581502	-3.628410	-2.239705
H	0.360028	-2.174924	-2.091700
H	-1.781983	-1.739606	-3.190128
H	-1.615288	-0.796704	-1.738462
H	-3.133066	-2.328055	-0.510007
H	-3.877607	-1.639736	-1.925215
H	-0.971322	-2.789190	2.464794
H	0.771693	-2.588679	2.303127
H	-0.227413	-1.225250	2.797844
H	-3.399921	-3.758464	-3.192808
H	-2.722100	-4.461277	-1.744819
H	2.228287	-2.153114	0.127797
H	3.463466	1.889941	-0.507131
H	-5.615315	-3.494239	-2.027861
H	-5.088408	-5.173106	-2.012235
H	-4.925630	-4.185833	-0.564985
H	-3.253718	1.797735	0.572185
H	-2.585346	3.149895	3.234133
H	-4.745990	4.310341	2.534959
H	-5.219377	2.872328	1.621706
H	-5.112582	2.828421	3.386854

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	1.355815
O1	C23	1.367029
O2	N7	1.205344
O3	N7	1.203523
O4	N8	1.205702
O5	N8	1.204655
O6	C23	1.194868
N7	C19	1.462909
N8	C20	1.462137
C9	C13	1.511599
C9	C15	1.530505
C9	C10	1.531914
C9	H27	1.090519
C10	C11	1.526490
C10	H29	1.094813
C10	H28	1.094422
C11	H31	1.093671
C11	H30	1.093224
C11	C12	1.528338
C12	H32	1.094046
C12	C14	1.526399
C12	H33	1.093743
C13	C17	1.395212
C13	C18	1.387562
C14	H34	1.095906
C14	C16	1.523874
C14	H35	1.094434
C15	H37	1.091429
C15	H38	1.090230
C15	H36	1.090740
C16	C22	1.521844
C16	H39	1.094387
C16	H40	1.093832
C17	C19	1.397930
C18	H41	1.081197
C18	C20	1.381660
C19	C21	1.379959
C20	C21	1.379967
C21	H42	1.080007
C22	H45	1.091433
C22	H44	1.089970
C22	H43	1.091195
C23	C24	1.464517
C24	H46	1.082988
C24	C25	1.332099
C25	C26	1.484975
C25	H47	1.085536
C26	H49	1.088454
C26	H48	1.091642
C26	H50	1.091768

Total SCF energy

	Value	Units
Total Energy	-1261.15700904	Eh
Nuclear Repulsion	2451.48725653	Eh
Electronic Energy	-3712.64426557	Eh
One Electron Energy	-6589.97716780	Eh
Two Electron Energy	2877.33290223	Eh
Potential Energy	-2517.19725408	Eh
Kinetic Energy	1256.04024504	Eh
Virial Ratio	2.00407373
Dispersion correction	-0.025803674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.47217	43.81557	-2.65660
y	-32.45594	31.44331	-1.01263
z	-2.96526	3.32093	0.35567
μ [Debye]			7.28280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15700904	Eh
Final Single Point Energy	-1261.18281271
Nuclear Repulsion	2451.48725653	Eh
Dispersion correction	-0.025803674	Eh

Report data

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