meptyl-dinocap_CONF19_gas

Title:	meptyl-dinocap_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422160
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_CONF19_gas
O	-0.428237	0.787324	1.346193
O	1.463391	3.516782	-0.897063
O	0.473865	3.313258	0.992384
O	4.862643	-1.609853	-0.836664
O	5.096402	0.409172	-1.510634
O	-1.284212	1.425174	-0.632189
N	1.111096	2.884043	0.063434
N	4.493540	-0.467098	-0.944829
C	0.489701	-1.873026	1.629878
C	-0.206322	-2.806912	0.629982
C	-1.266320	-2.120471	-0.218851
C	-2.030421	-3.077444	-1.126247
C	1.266464	-0.787279	0.914930
C	-3.041920	-2.376236	-2.029574
C	1.379650	-2.662239	2.589340
C	-4.186353	-1.697855	-1.284216
C	0.781466	0.517417	0.796576
C	2.493629	-1.084597	0.338500
C	1.536883	1.487060	0.131289
C	3.210186	-0.116778	-0.339017
C	2.746024	1.177484	-0.455599
C	-5.168963	-1.009946	-2.220804
C	-1.436925	1.235670	0.538080
C	-2.671145	1.390323	1.310823
C	-3.806657	1.722922	0.697397
C	-5.119335	1.888942	1.370393
H	-0.287370	-1.398444	2.231935
H	-0.669697	-3.620876	1.196940
H	0.544767	-3.278005	-0.014288
H	-0.808438	-1.343894	-0.838828
H	-1.969662	-1.611271	0.447390
H	-2.541542	-3.832005	-0.518357
H	-1.317015	-3.624948	-1.749785
H	-2.521318	-1.633382	-2.643288
H	-3.459791	-3.105686	-2.730166
H	2.124787	-3.264687	2.067875
H	1.904544	-2.006368	3.283709
H	0.770840	-3.349989	3.176506
H	-4.712802	-2.440620	-0.676224
H	-3.790491	-0.958770	-0.582826
H	2.891569	-2.086926	0.409090
H	3.310196	1.931789	-0.984088
H	-5.986829	-0.541757	-1.671386
H	-4.675248	-0.231210	-2.804460
H	-5.611098	-1.715724	-2.925774
H	-2.631157	1.218499	2.379334
H	-3.784621	1.883628	-0.376160
H	-5.854190	1.203989	0.942278
H	-5.064295	1.710383	2.442650
H	-5.505793	2.896807	1.207501

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	1.355843
O1	C23	1.368032
O2	N7	1.202923
O3	N7	1.205503
O4	N8	1.205747
O5	N8	1.204752
O6	C23	1.195309
N7	C19	1.462006
N8	C20	1.461756
C9	C13	1.514384
C9	C15	1.528213
C9	H27	1.091577
C9	C10	1.535051
C10	H29	1.095969
C10	H28	1.094849
C10	C11	1.521616
C11	H30	1.094120
C11	C12	1.524144
C11	H31	1.094464
C12	H32	1.095508
C12	C14	1.526703
C12	H33	1.094307
C13	C17	1.396948
C13	C18	1.388021
C14	C16	1.524954
C14	H34	1.095218
C14	H35	1.094323
C15	H37	1.089876
C15	H36	1.090916
C15	H38	1.090144
C16	H40	1.093115
C16	H39	1.094761
C16	C22	1.521821
C17	C19	1.397666
C18	H41	1.080742
C18	C20	1.381722
C19	C21	1.379238
C20	C21	1.379910
C21	H42	1.080077
C22	H45	1.091141
C22	H44	1.091256
C22	H43	1.090856
C23	C24	1.464359
C24	H46	1.082977
C24	C25	1.332779
C25	H47	1.085742
C25	C26	1.484456
C26	H48	1.091996
C26	H49	1.088415
C26	H50	1.091639

Total SCF energy

	Value	Units
Total Energy	-1261.15864830	Eh
Nuclear Repulsion	2482.04938320	Eh
Electronic Energy	-3743.20803150	Eh
One Electron Energy	-6651.18875527	Eh
Two Electron Energy	2907.98072377	Eh
Potential Energy	-2517.19260435	Eh
Kinetic Energy	1256.03395606	Eh
Virial Ratio	2.00408006
Dispersion correction	-0.027150923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.06824	44.84791	-2.22033
y	-27.72767	26.47715	-1.25052
z	0.93767	0.46946	1.40712
μ [Debye]			7.39907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1586483	Eh
Final Single Point Energy	-1261.18579922
Nuclear Repulsion	2482.0493832	Eh
Dispersion correction	-0.027150923	Eh

Report data

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