meptyl-dinocap_CONF693_gas

Title:	meptyl-dinocap_CONF693_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422050
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_CONF693_gas
O	-1.430798	1.228037	0.191768
O	-0.046755	2.399154	2.181335
O	1.909433	2.989953	1.538871
O	4.496314	-0.622344	-0.331161
O	3.519371	-2.067762	-1.572609
O	-0.850879	3.218386	-0.672272
N	0.931460	2.291536	1.484624
N	3.520960	-1.100126	-0.852081
C	-1.370341	-0.998327	-1.599287
C	-2.281392	-1.710308	-0.585684
C	-1.569939	-2.693381	0.339809
C	-0.961086	-3.901183	-0.367028
C	-0.149320	-0.387544	-0.942631
C	-0.103351	-4.776937	0.542769
C	-2.160933	-0.033022	-2.483962
C	1.230998	-4.146107	0.928712
C	-0.211384	0.699853	-0.068094
C	1.091586	-0.960261	-1.181850
C	0.956112	1.190543	0.522573
C	2.235110	-0.460059	-0.586613
C	2.188687	0.626993	0.259633
C	2.065623	-5.042042	1.831889
C	-1.664897	2.540476	-0.120176
C	-3.016958	2.921265	0.292961
C	-3.469480	4.152882	0.061172
C	-4.813561	4.649114	0.450540
H	-0.975942	-1.765301	-2.272436
H	-3.055412	-2.237642	-1.152962
H	-2.805344	-0.964916	0.016145
H	-2.288905	-3.051822	1.082126
H	-0.804203	-2.162615	0.912549
H	-0.348685	-3.583884	-1.217262
H	-1.770835	-4.499255	-0.795977
H	-0.666789	-5.026465	1.448686
H	0.092734	-5.729158	0.041099
H	-1.505081	0.551752	-3.128834
H	-2.833012	-0.601232	-3.127900
H	-2.779037	0.656502	-1.911665
H	1.797424	-3.917770	0.020351
H	1.064269	-3.187729	1.428643
H	1.164014	-1.808673	-1.847216
H	3.083996	1.024443	0.714684
H	3.018554	-4.577666	2.085109
H	1.545326	-5.258203	2.766341
H	2.283833	-5.996357	1.349950
H	-3.623308	2.180206	0.799155
H	-2.814093	4.857217	-0.441631
H	-4.721647	5.503435	1.123988
H	-5.359052	5.005031	-0.425445
H	-5.412549	3.885976	0.943991

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	1.369163
O1	C17	1.354059
O2	N7	1.205775
O3	N7	1.202980
O4	N8	1.204553
O5	N8	1.206434
O6	C23	1.194570
N7	C19	1.462305
N8	C20	1.460674
C9	C10	1.537635
C9	H27	1.094043
C9	C15	1.529542
C9	C13	1.514974
C10	C11	1.526150
C10	H29	1.091940
C10	H28	1.094985
C11	H31	1.093661
C11	C12	1.526141
C11	H30	1.093813
C12	H33	1.094249
C12	C14	1.526560
C12	H32	1.094811
C13	C18	1.387472
C13	C17	1.396818
C14	H34	1.095633
C14	C16	1.525577
C14	H35	1.094005
C15	H36	1.089937
C15	H37	1.090509
C15	H38	1.088586
C16	C22	1.521521
C16	H40	1.093717
C16	H39	1.094576
C17	C19	1.397394
C18	C20	1.382807
C18	H41	1.080630
C19	C21	1.380568
C20	C21	1.378394
C21	H42	1.080100
C22	H43	1.089882
C22	H45	1.091145
C22	H44	1.091162
C23	C24	1.464156
C24	H46	1.083079
C24	C25	1.332435
C25	H47	1.085556
C25	C26	1.484725
C26	H48	1.091716
C26	H50	1.088421
C26	H49	1.091598

Total SCF energy

	Value	Units
Total Energy	-1261.15531956	Eh
Nuclear Repulsion	2487.31559345	Eh
Electronic Energy	-3748.47091301	Eh
One Electron Energy	-6661.79995662	Eh
Two Electron Energy	2913.32904361	Eh
Potential Energy	-2517.19247585	Eh
Kinetic Energy	1256.03715629	Eh
Virial Ratio	2.00407485
Dispersion correction	-0.027351396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.59479	23.85408	-2.74071
y	-28.69550	28.36729	-0.32821
z	-1.22746	0.81008	-0.41738
μ [Debye]			7.09586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15531956	Eh
Final Single Point Energy	-1261.18267095
Nuclear Repulsion	2487.31559345	Eh
Dispersion correction	-0.027351396	Eh

Report data

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