iprovalicarb_CONF10_gas

Title:	iprovalicarb_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399142
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_CONF10_gas
O	1.504716	-2.033564	-1.683680
O	-0.203750	2.348579	-0.569104
O	0.851718	1.329610	1.142318
N	1.182548	-1.568448	0.511019
N	1.544953	1.088673	-1.019773
C	2.484516	-0.011912	-0.853515
C	3.575176	0.216855	0.200856
C	1.688839	-1.319229	-0.719541
C	0.121382	-2.541486	0.714162
C	4.546174	-0.960186	0.180633
C	4.310473	1.525792	-0.060022
C	-1.224193	-1.926538	0.385925
C	0.197557	-3.098681	2.128665
C	0.734846	1.562637	-0.042257
C	-1.813242	-0.986641	1.227606
C	-1.875818	-2.241883	-0.799139
C	-3.685887	-0.723529	-0.281577
C	-3.022708	-0.398868	0.899748
C	-3.088560	-1.651358	-1.126133
C	-1.204223	2.898036	0.301741
C	-5.014726	-0.108927	-0.611904
C	-2.450597	3.067402	-0.543213
C	-0.715275	4.202817	0.900892
H	2.994163	-0.094377	-1.816468
H	3.131500	0.276724	1.195909
H	0.304610	-3.356684	0.013700
H	5.345611	-0.807031	0.906109
H	5.011511	-1.075510	-0.800838
H	4.057309	-1.902311	0.429720
H	5.110561	1.663971	0.668031
H	4.767062	1.532548	-1.052769
H	3.650554	2.388825	0.010550
H	1.227844	-0.814954	1.182772
H	1.236521	1.259283	-1.962656
H	1.157604	-3.587621	2.291780
H	0.089215	-2.319639	2.885259
H	-0.593374	-3.828978	2.294441
H	-1.326179	-0.697353	2.150960
H	-1.423142	-2.949511	-1.482658
H	-3.461384	0.326694	1.575618
H	-3.573880	-1.916864	-2.057986
H	-1.405435	2.182330	1.101785
H	-5.070240	0.930167	-0.285878
H	-5.213356	-0.131246	-1.682973
H	-5.829067	-0.644545	-0.119770
H	-3.261620	3.463115	0.068788
H	-2.284852	3.763681	-1.366621
H	-2.774969	2.112430	-0.956720
H	-0.479576	4.929765	0.122198
H	0.170458	4.050617	1.516196
H	-1.489369	4.634340	1.536337

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	1.213977
O2	C20	1.435695
O2	C14	1.332755
O3	C14	1.212922
N4	H33	1.010474
N4	C9	1.454009
N4	C8	1.353779
N5	C6	1.456608
N5	H34	1.006611
N5	C14	1.355158
C6	H24	1.092620
C6	C7	1.534136
C6	C8	1.536271
C7	H25	1.091129
C7	C11	1.523823
C7	C10	1.525999
C9	C13	1.522198
C9	H26	1.090306
C9	C12	1.515412
C10	H29	1.090244
C10	H28	1.092302
C10	H27	1.090354
C11	H32	1.088715
C11	H31	1.092733
C11	H30	1.090548
C12	C15	1.392412
C12	C16	1.388681
C13	H36	1.091366
C13	H35	1.089660
C13	H37	1.089214
C15	H38	1.083282
C15	C18	1.384116
C16	C19	1.387944
C16	H39	1.082983
C17	C21	1.500888
C17	C19	1.389583
C17	C18	1.393104
C18	H40	1.084286
C19	H41	1.083688
C20	H42	1.092150
C20	C23	1.516742
C20	C22	1.515282
C21	H43	1.090455
C21	H45	1.091895
C21	H44	1.089560
C22	H47	1.090998
C22	H48	1.090035
C22	H46	1.090363
C23	H49	1.091042
C23	H51	1.090515
C23	H50	1.089168

Total SCF energy

	Value	Units
Total Energy	-1038.13423837	Eh
Nuclear Repulsion	2123.94790947	Eh
Electronic Energy	-3162.08214785	Eh
One Electron Energy	-5632.92136417	Eh
Two Electron Energy	2470.83921633	Eh
Potential Energy	-2071.59960620	Eh
Kinetic Energy	1033.46536783	Eh
Virial Ratio	2.00451768
Dispersion correction	-0.029144626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48801	-1.00664	-0.51863
y	8.90479	-8.05323	0.85156
z	5.59232	-5.23466	0.35766
μ [Debye]			2.69246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13423837	Eh
Final Single Point Energy	-1038.163383
Nuclear Repulsion	2123.94790947	Eh
Dispersion correction	-0.029144626	Eh

Report data

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