iprovalicarb_CONF189_water

Title:	iprovalicarb_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398962
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_CONF189_water
O	0.419574	-0.744033	1.463916
O	2.284450	3.705735	0.760658
O	0.920776	3.451917	-1.020451
N	-1.386828	-0.126183	0.256142
N	1.447967	1.708333	0.343211
C	0.796250	0.674666	-0.429375
C	1.798674	-0.240758	-1.151831
C	-0.077472	-0.137207	0.517944
C	-2.339629	-0.987053	0.942329
C	1.080375	-1.392036	-1.848141
C	2.630827	0.550391	-2.152502
C	-2.229485	-2.411210	0.442533
C	-3.742398	-0.424916	0.771500
C	1.505866	2.992612	-0.054235
C	-1.883717	-3.447116	1.301069
C	-2.456647	-2.712179	-0.898503
C	-2.009531	-5.058864	-0.501880
C	-1.777711	-4.752199	0.836107
C	-2.348354	-4.014076	-1.361358
C	2.389356	5.130631	0.553205
C	-1.922337	-6.471066	-0.999416
C	3.693725	5.553030	1.193349
C	1.193123	5.837236	1.159708
H	0.171916	1.163673	-1.178676
H	2.471364	-0.660838	-0.396262
H	-2.092832	-0.972790	2.005466
H	1.792075	-1.995255	-2.412765
H	0.329418	-1.025335	-2.551983
H	0.581766	-2.063537	-1.147476
H	3.191254	1.359850	-1.684267
H	3.357712	-0.103052	-2.636583
H	2.002722	0.981606	-2.934810
H	-1.703177	0.334630	-0.585190
H	2.033902	1.414725	1.112001
H	-4.462484	-1.056727	1.289439
H	-3.813554	0.579115	1.190507
H	-4.032906	-0.377985	-0.279531
H	-1.693625	-3.235508	2.347053
H	-2.715641	-1.923723	-1.596406
H	-1.503052	-5.541754	1.526045
H	-2.527913	-4.222780	-2.409692
H	2.434982	5.332416	-0.519164
H	-2.853953	-7.010575	-0.814902
H	-1.736221	-6.507090	-2.072613
H	-1.127410	-7.025309	-0.500052
H	3.842289	6.621929	1.042288
H	3.693551	5.364282	2.268051
H	4.544059	5.034447	0.749534
H	1.130462	5.653212	2.233473
H	0.255728	5.524797	0.699534
H	1.288950	6.912941	1.009820

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	1.228884
O2	C20	1.443735
O2	C14	1.333712
O3	C14	1.219371
N4	C8	1.335318
N4	H33	1.010082
N4	C9	1.455946
N5	C14	1.345618
N5	C6	1.445715
N5	H34	1.010229
C6	C7	1.537790
C6	H24	1.091042
C6	C8	1.523135
C7	H25	1.095383
C7	C11	1.523069
C7	C10	1.525202
C9	C12	1.513324
C9	C13	1.520836
C9	H26	1.091500
C10	H28	1.092611
C10	H27	1.090500
C10	H29	1.091080
C11	H30	1.090205
C11	H31	1.090726
C11	H32	1.092002
C12	C15	1.389151
C12	C16	1.393041
C13	H36	1.090279
C13	H35	1.089022
C13	H37	1.091450
C15	H38	1.083972
C15	C18	1.389485
C16	C19	1.385965
C16	H39	1.084347
C17	C18	1.392118
C17	C19	1.394663
C17	C21	1.499820
C18	H40	1.083905
C19	H41	1.083883
C20	H42	1.092142
C20	C23	1.515952
C20	C22	1.513137
C21	H44	1.089811
C21	H43	1.092256
C21	H45	1.090165
C22	H47	1.091151
C22	H46	1.089695
C22	H48	1.090398
C23	H51	1.090317
C23	H49	1.091221
C23	H50	1.089994

Solvation input


CPCM Dielectric	-0.04679249Eh
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	-1038.15799399	Eh
Nuclear Repulsion	1982.89474859	Eh
Electronic Energy	-3021.05274258	Eh
One Electron Energy	-5351.66946277	Eh
Two Electron Energy	2330.61672019	Eh
Potential Energy	-2071.55636103	Eh
Kinetic Energy	1033.39836704	Eh
Virial Ratio	2.00460580
Dispersion correction	-0.024977493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.28860	-4.00001	-0.71140
y	3.19902	-3.21389	-0.01487
z	-5.93762	5.31613	-0.62149
μ [Debye]			2.40138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15799399	Eh
Final Single Point Energy	-1038.18297148
CPCM Dielectric	-0.04679249	Eh
Nuclear Repulsion	1982.89474859	Eh
Dispersion correction	-0.024977493	Eh

Report data

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