meptyl-dinocap_CONF244_gas

Title:	meptyl-dinocap_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422134
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_CONF244_gas
O	-0.560894	0.708497	0.974125
O	0.336268	3.233103	1.125366
O	1.676397	3.723270	-0.471292
O	5.343555	0.668239	-1.015256
O	5.002774	-1.429336	-0.751849
O	-1.183492	1.577303	-1.000092
N	1.147616	2.946867	0.280423
N	4.655590	-0.275129	-0.718350
C	0.250671	-1.984464	0.814350
C	-0.327014	-2.538043	-0.498863
C	-1.307582	-3.696942	-0.334883
C	-2.527833	-3.400654	0.535999
C	1.161722	-0.820773	0.491659
C	-3.349298	-2.187900	0.108157
C	0.961934	-3.060144	1.633142
C	-3.922321	-2.278191	-1.300815
C	0.707780	0.498760	0.546468
C	2.467222	-1.049786	0.081532
C	1.559917	1.546980	0.186190
C	3.288300	0.001030	-0.281500
C	2.848940	1.308039	-0.244416
C	-4.767954	-1.066423	-1.665011
C	-1.453174	1.318727	0.135257
C	-2.721009	1.549283	0.830024
C	-3.743516	2.116612	0.191883
C	-5.074888	2.384235	0.790942
H	-0.573844	-1.609106	1.423298
H	0.502725	-2.868199	-1.132557
H	-0.806558	-1.722496	-1.049255
H	-0.786878	-4.567517	0.072912
H	-1.634508	-4.002090	-1.332271
H	-2.215619	-3.266237	1.576659
H	-3.171396	-4.285554	0.539200
H	-4.171896	-2.054720	0.817708
H	-2.746542	-1.278451	0.193006
H	0.244740	-3.785747	2.015048
H	1.694287	-3.617383	1.046301
H	1.476803	-2.630590	2.492528
H	-3.113247	-2.377998	-2.029708
H	-4.522313	-3.189214	-1.389753
H	2.845911	-2.060612	0.032699
H	3.492483	2.125193	-0.535203
H	-4.170910	-0.153482	-1.642136
H	-5.190892	-1.158002	-2.665411
H	-5.596973	-0.937214	-0.966320
H	-2.795945	1.247209	1.867165
H	-3.607448	2.406017	-0.845580
H	-5.133010	2.075130	1.832956
H	-5.314171	3.447585	0.732061
H	-5.852871	1.860654	0.231171

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	1.355143
O1	C23	1.368300
O2	N7	1.205879
O3	N7	1.203115
O4	N8	1.204737
O5	N8	1.205758
O6	C23	1.195244
N7	C19	1.462380
N8	C20	1.461706
C9	C13	1.512719
C9	C15	1.527548
C9	H27	1.091575
C9	C10	1.537757
C10	H29	1.094537
C10	H28	1.095006
C10	C11	1.526909
C11	H31	1.093059
C11	C12	1.528147
C11	H30	1.093312
C12	C14	1.525984
C12	H32	1.094769
C12	H33	1.094181
C13	C17	1.396508
C13	C18	1.387437
C14	H35	1.094354
C14	H34	1.094471
C14	C16	1.523716
C15	H38	1.090023
C15	H37	1.091439
C15	H36	1.089366
C16	C22	1.521879
C16	H39	1.093548
C16	H40	1.094469
C17	C19	1.398107
C18	H41	1.080537
C18	C20	1.382091
C19	C21	1.379889
C20	C21	1.379378
C21	H42	1.080021
C22	H43	1.091076
C22	H45	1.091850
C22	H44	1.089983
C23	C24	1.463989
C24	H46	1.082832
C24	C25	1.332144
C25	H47	1.085633
C25	C26	1.484266
C26	H50	1.092126
C26	H49	1.091529
C26	H48	1.088447

Total SCF energy

	Value	Units
Total Energy	-1261.15663018	Eh
Nuclear Repulsion	2485.53070507	Eh
Electronic Energy	-3746.68733525	Eh
One Electron Energy	-6658.05244971	Eh
Two Electron Energy	2911.36511446	Eh
Potential Energy	-2517.19137137	Eh
Kinetic Energy	1256.03474119	Eh
Virial Ratio	2.00407782
Dispersion correction	-0.028099057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.29341	45.88844	-2.40497
y	-30.50823	29.17727	-1.33097
z	1.11128	-0.17001	0.94127
μ [Debye]			7.38493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15663018	Eh
Final Single Point Energy	-1261.18472924
Nuclear Repulsion	2485.53070507	Eh
Dispersion correction	-0.028099057	Eh

Report data

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