iprovalicarb_CONF106_gas

Title:	iprovalicarb_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399140
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
iprovalicarb_CONF106_gas
O	1.553403	-0.761203	-1.964050
O	0.192483	1.856394	-0.058417
O	0.451476	2.332137	2.135495
N	1.079661	-1.272207	0.191406
N	2.021241	1.169805	0.976982
C	2.521574	0.633341	-0.271836
C	3.999696	0.228224	-0.108215
C	1.654606	-0.525828	-0.779283
C	0.096733	-2.300257	-0.070224
C	4.218942	-0.923057	0.870289
C	4.645043	-0.079027	-1.454624
C	-1.315452	-1.755038	-0.028272
C	0.273439	-3.448488	0.918199
C	0.840587	1.844915	1.102551
C	-2.212508	-2.031358	-1.049405
C	-1.758757	-0.982711	1.042296
C	-3.960135	-0.781768	0.061037
C	-3.515094	-1.553000	-1.005228
C	-3.056610	-0.505053	1.085125
C	-1.103926	2.473145	-0.129824
C	-5.368388	-0.266719	0.120588
C	-1.768840	1.900367	-1.363971
C	-0.969033	3.983681	-0.191854
H	2.478631	1.393345	-1.057235
H	4.500138	1.117255	0.296278
H	0.293919	-2.669469	-1.077603
H	5.286221	-1.081294	1.026661
H	3.801289	-1.855990	0.491227
H	3.778261	-0.740519	1.852380
H	4.515840	0.743696	-2.158024
H	5.715500	-0.242820	-1.327202
H	4.222207	-0.971214	-1.914264
H	1.174140	-0.944190	1.138564
H	2.654695	1.280686	1.751312
H	-0.444520	-4.241790	0.714899
H	1.278125	-3.866424	0.850819
H	0.108142	-3.119003	1.946313
H	-1.887404	-2.615269	-1.902361
H	-1.087666	-0.731346	1.856298
H	-4.190027	-1.774898	-1.823317
H	-3.370854	0.100888	1.927178
H	-1.674394	2.191237	0.758820
H	-5.404836	0.757916	0.491148
H	-5.843828	-0.281637	-0.859355
H	-5.982067	-0.872958	0.789795
H	-1.223252	2.173141	-2.268419
H	-1.831636	0.814484	-1.316329
H	-2.782657	2.291446	-1.450793
H	-0.381629	4.287173	-1.059804
H	-0.504812	4.386380	0.706515
H	-1.956813	4.436472	-0.285679

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	C8	1.212154
O2	C14	1.329668
O2	C20	1.437413
O3	C14	1.206551
N4	C9	1.446197
N4	C8	1.352731
N4	H33	1.006792
N5	H34	1.006551
N5	C14	1.365828
N5	C6	1.448335
C6	C8	1.533887
C6	H24	1.093756
C6	C7	1.541342
C7	C11	1.524366
C7	H25	1.097467
C7	C10	1.526757
C9	H26	1.090877
C9	C13	1.525333
C9	C12	1.514361
C10	H29	1.091798
C10	H27	1.090218
C10	H28	1.090177
C11	H30	1.090109
C11	H31	1.090386
C11	H32	1.089062
C12	C15	1.387002
C12	C16	1.392524
C13	H37	1.092200
C13	H36	1.090231
C13	H35	1.089093
C15	H38	1.083595
C15	C18	1.388347
C16	H39	1.084503
C16	C19	1.383623
C17	C21	1.500666
C17	C19	1.393444
C17	C18	1.389166
C18	H40	1.083533
C19	H41	1.083959
C20	C23	1.517815
C20	H42	1.092975
C20	C22	1.514366
C21	H43	1.090193
C21	H45	1.091772
C21	H44	1.089291
C22	H46	1.090916
C22	H48	1.090094
C22	H47	1.088740
C23	H50	1.088455
C23	H49	1.091095
C23	H51	1.090657

Total SCF energy

	Value	Units
Total Energy	-1038.13257625	Eh
Nuclear Repulsion	2134.60744948	Eh
Electronic Energy	-3172.74002573	Eh
One Electron Energy	-5654.03191579	Eh
Two Electron Energy	2481.29189006	Eh
Potential Energy	-2071.60077155	Eh
Kinetic Energy	1033.46819529	Eh
Virial Ratio	2.00451333
Dispersion correction	-0.030243454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.34268	-1.35643	-0.01375
y	-0.33207	0.01140	-0.32067
z	-1.87596	2.25846	0.38250
μ [Debye]			1.26918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13257625	Eh
Final Single Point Energy	-1038.16281971
Nuclear Repulsion	2134.60744948	Eh
Dispersion correction	-0.030243454	Eh

Report data

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