iprovalicarb_CONF105_gas

Title:	iprovalicarb_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399141
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_CONF105_gas
O	2.303869	-1.722976	0.881876
O	1.269065	3.200508	0.632041
O	0.108112	1.891059	-0.792507
N	0.305526	-1.033766	0.081083
N	2.213748	1.351801	-0.116180
C	2.276214	0.057851	-0.767466
C	3.705277	-0.278189	-1.214601
C	1.650932	-1.003661	0.151483
C	-0.519139	-1.831568	0.971272
C	4.063725	0.527852	-2.459732
C	4.764688	-0.084616	-0.131887
C	-1.860355	-2.078935	0.323844
C	-0.662659	-1.173119	2.342952
C	1.104493	2.125644	-0.142536
C	-2.672751	-1.020182	-0.076333
C	-2.321036	-3.370377	0.112551
C	-4.359560	-2.548128	-0.895436
C	-3.896217	-1.252227	-0.680059
C	-3.552194	-3.601231	-0.484718
C	0.160090	4.099305	0.788328
C	-5.694238	-2.790819	-1.537646
C	0.751695	5.426659	1.217594
C	-0.826177	3.551435	1.805141
H	1.660573	0.129609	-1.667973
H	3.697857	-1.338189	-1.483577
H	-0.014706	-2.790742	1.104996
H	5.068984	0.282925	-2.804581
H	4.037289	1.600039	-2.258329
H	3.376065	0.327752	-3.282766
H	4.919704	0.972192	0.101251
H	4.518065	-0.617714	0.783107
H	5.725884	-0.459533	-0.484411
H	-0.153498	-0.354956	-0.507626
H	2.905538	1.558581	0.585185
H	-1.281244	-1.785252	2.999377
H	0.313636	-1.050521	2.810410
H	-1.131779	-0.191268	2.261394
H	-2.348851	0.005119	0.071032
H	-1.707001	-4.211979	0.410452
H	-4.501218	-0.409426	-0.993359
H	-3.883216	-4.620974	-0.641820
H	-0.340458	4.217500	-0.175719
H	-5.864298	-2.114490	-2.375391
H	-5.779429	-3.809901	-1.913002
H	-6.508691	-2.635813	-0.827351
H	1.457978	5.804813	0.478809
H	-0.041001	6.165929	1.330594
H	1.268488	5.341548	2.174389
H	-1.249938	2.601034	1.482938
H	-1.652396	4.250865	1.935743
H	-0.350911	3.410170	2.776913

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	1.215407
O2	C20	1.435997
O2	C14	1.335060
O3	C14	1.212546
N4	C8	1.347583
N4	H33	1.008992
N4	C9	1.452239
N5	C14	1.352765
N5	H34	1.006600
N5	C6	1.449959
C6	C7	1.534625
C6	H24	1.093195
C6	C8	1.536962
C7	C11	1.527119
C7	H25	1.093619
C7	C10	1.525955
C9	H26	1.091948
C9	C12	1.509707
C9	C13	1.528286
C10	H29	1.091009
C10	H28	1.091259
C10	H27	1.090622
C11	H31	1.087304
C11	H32	1.090291
C11	H30	1.093264
C12	C16	1.387333
C12	C15	1.393229
C13	H37	1.091218
C13	H35	1.090068
C13	H36	1.089357
C15	C18	1.383907
C15	H38	1.085297
C16	C19	1.387723
C16	H39	1.083549
C17	C18	1.392994
C17	C19	1.389084
C17	C21	1.500899
C18	H40	1.083742
C19	H41	1.083574
C20	C22	1.515300
C20	H42	1.092660
C20	C23	1.518813
C21	H45	1.091732
C21	H44	1.089347
C21	H43	1.090027
C22	H46	1.089789
C22	H48	1.090768
C22	H47	1.089796
C23	H49	1.089335
C23	H51	1.090951
C23	H50	1.090366

Total SCF energy

	Value	Units
Total Energy	-1038.13693317	Eh
Nuclear Repulsion	2012.02375971	Eh
Electronic Energy	-3050.16069288	Eh
One Electron Energy	-5408.92489021	Eh
Two Electron Energy	2358.76419733	Eh
Potential Energy	-2071.59178901	Eh
Kinetic Energy	1033.45485584	Eh
Virial Ratio	2.00453051
Dispersion correction	-0.024637069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.94543	-2.48632	-0.54089
y	9.22368	-8.39687	0.82681
z	1.38817	-1.44011	-0.05195
μ [Debye]			2.51480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13693317	Eh
Final Single Point Energy	-1038.16157024
Nuclear Repulsion	2012.02375971	Eh
Dispersion correction	-0.024637069	Eh

Report data

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