iprovalicarb_CONF299_water

Title:	iprovalicarb_CONF299_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398944
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_CONF299_water
O	-0.480486	-0.149358	-1.485654
O	1.883109	3.868297	-0.936094
O	2.845133	2.665687	0.717547
N	0.738292	-1.669451	-0.348390
N	1.125542	1.837344	-0.517353
C	0.913433	0.659241	0.292505
C	0.011092	0.944848	1.517291
C	0.325898	-0.423644	-0.599992
C	0.116991	-2.845288	-0.946960
C	-1.405234	1.369841	1.148686
C	-0.014923	-0.225703	2.491556
C	-1.247967	-3.094177	-0.340451
C	1.053708	-4.033006	-0.799165
C	2.014642	2.785249	-0.167921
C	-2.405052	-2.891787	-1.085011
C	-1.380893	-3.493187	0.986425
C	-3.796027	-3.466978	0.811019
C	-3.658716	-3.076571	-0.519051
C	-2.634661	-3.676112	1.551319
C	2.768706	4.988944	-0.722777
C	-5.153417	-3.659720	1.418779
C	2.022656	6.214820	-1.206498
C	4.073064	4.777093	-1.465088
H	1.883184	0.324634	0.666206
H	0.493754	1.785086	2.026193
H	-0.011525	-2.644708	-2.012048
H	-1.924223	1.730286	2.037595
H	-1.990365	0.538964	0.750705
H	-1.424440	2.178519	0.416655
H	-0.560964	-1.080888	2.090299
H	0.991177	-0.560477	2.751675
H	-0.512788	0.068163	3.416250
H	1.350777	-1.822314	0.440963
H	0.404409	2.079141	-1.182246
H	0.603210	-4.921764	-1.238202
H	1.998161	-3.846643	-1.310626
H	1.272895	-4.250258	0.247414
H	-2.328293	-2.585260	-2.121660
H	-0.500511	-3.657999	1.597023
H	-4.544057	-2.905576	-1.120592
H	-2.710165	-3.983035	2.587858
H	2.963076	5.088970	0.347215
H	-5.782634	-2.780770	1.273419
H	-5.676403	-4.503188	0.964473
H	-5.088566	-3.850600	2.489224
H	2.631419	7.101775	-1.033632
H	1.808525	6.159685	-2.275080
H	1.082885	6.349083	-0.670033
H	3.905044	4.694405	-2.540219
H	4.596601	3.882958	-1.126441
H	4.731921	5.628614	-1.294065

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	1.228774
O2	C14	1.334310
O2	C20	1.444173
O3	C14	1.219862
N4	C8	1.336191
N4	H33	1.010734
N4	C9	1.458387
N5	H34	1.010238
N5	C6	1.445264
N5	C14	1.345781
C6	C8	1.521311
C6	H24	1.091802
C6	C7	1.547867
C7	C11	1.523174
C7	C10	1.523965
C7	H25	1.094506
C9	H26	1.091403
C9	C12	1.514236
C9	C13	1.519854
C10	H28	1.091386
C10	H29	1.090962
C10	H27	1.090610
C11	H32	1.090544
C11	H30	1.091105
C11	H31	1.091775
C12	C16	1.391933
C12	C15	1.390747
C13	H37	1.091132
C13	H36	1.090099
C13	H35	1.088849
C15	C18	1.387851
C15	H38	1.083740
C16	H39	1.084004
C16	C19	1.387264
C17	C18	1.392967
C17	C21	1.499676
C17	C19	1.393037
C18	H40	1.083937
C19	H41	1.083658
C20	H42	1.092093
C20	C23	1.515670
C20	C22	1.514381
C21	H45	1.089263
C21	H44	1.091488
C21	H43	1.090686
C22	H46	1.089571
C22	H47	1.091219
C22	H48	1.090409
C23	H51	1.090151
C23	H50	1.090069
C23	H49	1.091318

Solvation input


CPCM Dielectric	-0.04542764Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1038.15657886	Eh
Nuclear Repulsion	1994.91467000	Eh
Electronic Energy	-3033.07124886	Eh
One Electron Energy	-5375.67465777	Eh
Two Electron Energy	2342.60340891	Eh
Potential Energy	-2071.54702704	Eh
Kinetic Energy	1033.39044818	Eh
Virial Ratio	2.00461213
Dispersion correction	-0.025519499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36917	1.35742	-0.01175
y	4.14218	-5.08292	-0.94074
z	6.15762	-5.33503	0.82258
μ [Debye]			3.17651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15657886	Eh
Final Single Point Energy	-1038.18209836
CPCM Dielectric	-0.04542764	Eh
Nuclear Repulsion	1994.91467	Eh
Dispersion correction	-0.025519499	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License