iprovalicarb_CONF353_gas

Title:	iprovalicarb_CONF353_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399096
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_CONF353_gas
O	2.112872	-2.289105	-1.131587
O	0.529165	2.846820	0.372878
O	0.439054	1.832357	-1.644651
N	0.784098	-1.295808	0.412325
N	1.873736	1.139637	-0.019309
C	2.454912	0.045153	-0.757733
C	3.963461	-0.082320	-0.494255
C	1.760552	-1.303000	-0.516239
C	-0.084140	-2.425178	0.683361
C	4.710906	1.159911	-0.963731
C	4.283009	-0.401042	0.963946
C	-1.517477	-2.059024	0.366447
C	0.099070	-2.920487	2.114206
C	0.902792	1.939291	-0.538619
C	-2.205600	-1.111459	1.118179
C	-2.175122	-2.638425	-0.710552
C	-4.164152	-1.331085	-0.282936
C	-3.503891	-0.751235	0.796446
C	-3.477586	-2.284107	-1.026793
C	-0.592790	3.686497	0.057624
C	-5.559759	-0.919728	-0.649908
C	-0.468343	4.908952	0.943951
C	-1.891119	2.934660	0.289780
H	2.314220	0.254110	-1.821306
H	4.292972	-0.929847	-1.098882
H	0.230293	-3.217521	0.003067
H	5.787544	1.024666	-0.854415
H	4.433832	2.045375	-0.389069
H	4.509528	1.373669	-2.014148
H	3.756703	-1.288157	1.317608
H	5.350156	-0.587981	1.085091
H	4.039372	0.426309	1.636695
H	0.531348	-0.407085	0.810896
H	2.247784	1.377590	0.884648
H	1.133324	-3.220771	2.280449
H	-0.148654	-2.151349	2.847618
H	-0.543151	-3.779034	2.308629
H	-1.733848	-0.643066	1.975511
H	-1.660453	-3.375020	-1.315613
H	-4.014650	-0.009005	1.398857
H	-3.965469	-2.756112	-1.871504
H	-0.529424	3.986469	-0.991142
H	-6.111491	-0.552010	0.214777
H	-5.550003	-0.120307	-1.393568
H	-6.124619	-1.749075	-1.074806
H	0.470957	5.434053	0.770804
H	-1.281843	5.603167	0.733572
H	-0.522064	4.641708	2.000434
H	-2.739684	3.583327	0.069287
H	-1.977484	2.617394	1.330674
H	-1.972758	2.056882	-0.349712

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	1.214572
O2	C14	1.339415
O2	C20	1.436393
O3	C14	1.204074
N4	C9	1.450095
N4	H33	1.006265
N4	C8	1.347496
N5	C6	1.442543
N5	H34	1.006813
N5	C14	1.360831
C6	H24	1.092998
C6	C7	1.536682
C6	C8	1.535569
C7	H25	1.091995
C7	C11	1.526448
C7	C10	1.523883
C9	H26	1.090631
C9	C13	1.525193
C9	C12	1.512930
C10	H28	1.091354
C10	H29	1.090698
C10	H27	1.090592
C11	H30	1.090435
C11	H31	1.090149
C11	H32	1.093828
C12	C15	1.391580
C12	C16	1.388571
C13	H35	1.089719
C13	H36	1.091253
C13	H37	1.089656
C15	H38	1.084878
C15	C18	1.385219
C16	C19	1.386348
C16	H39	1.083308
C17	C18	1.391846
C17	C19	1.390305
C17	C21	1.500534
C18	H40	1.083826
C19	H41	1.083677
C20	C23	1.518161
C20	H42	1.092661
C20	C22	1.515077
C21	H45	1.089689
C21	H44	1.091879
C21	H43	1.089635
C22	H47	1.089943
C22	H48	1.091083
C22	H46	1.089952
C23	H50	1.091594
C23	H51	1.089086
C23	H49	1.090618

Total SCF energy

	Value	Units
Total Energy	-1038.13537620	Eh
Nuclear Repulsion	2047.58848003	Eh
Electronic Energy	-3085.72385623	Eh
One Electron Energy	-5479.86359702	Eh
Two Electron Energy	2394.13974079	Eh
Potential Energy	-2071.59952586	Eh
Kinetic Energy	1033.46414966	Eh
Virial Ratio	2.00451997
Dispersion correction	-0.025681091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50866	-1.02789	-0.51923
y	8.82263	-7.82241	1.00022
z	8.56443	-7.15197	1.41246
μ [Debye]			4.59291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1353762	Eh
Final Single Point Energy	-1038.16105729
Nuclear Repulsion	2047.58848003	Eh
Dispersion correction	-0.025681091	Eh

Report data

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