iprovalicarb_CONF500_octanol

Title:	iprovalicarb_CONF500_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398985
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_CONF500_octanol
O	1.398596	-1.524260	-1.737038
O	0.459401	3.042865	0.709241
O	-0.057589	1.686462	-1.020098
N	0.985054	-1.145081	0.447729
N	1.879140	1.446135	0.125067
C	2.386805	0.429719	-0.769383
C	3.866778	0.138374	-0.445330
C	1.526250	-0.831279	-0.735969
C	0.122489	-2.294707	0.643897
C	4.094583	-0.452837	0.941819
C	4.513157	-0.733941	-1.514033
C	-1.287312	-2.025818	0.163805
C	0.141986	-2.691675	2.114059
C	0.692530	2.039186	-0.131566
C	-1.986846	-0.900180	0.593754
C	-1.928266	-2.913608	-0.688840
C	-3.943231	-1.572820	-0.665599
C	-3.292451	-0.680310	0.187020
C	-3.238790	-2.692495	-1.095034
C	-0.740143	3.829713	0.538916
C	-5.348059	-1.311529	-1.121084
C	-0.477529	5.139964	1.250207
C	-1.948275	3.105027	1.099162
H	2.346948	0.790103	-1.802136
H	4.360443	1.116295	-0.481152
H	0.531526	-3.122713	0.061056
H	3.637819	0.137830	1.738141
H	5.164107	-0.494397	1.153090
H	3.709903	-1.470928	1.019126
H	4.365017	-0.326273	-2.515235
H	5.588524	-0.796292	-1.340686
H	4.125585	-1.753563	-1.506120
H	1.092271	-0.497839	1.214704
H	2.513019	1.890209	0.773533
H	-0.478368	-3.572949	2.273950
H	1.155786	-2.929533	2.440117
H	-0.244281	-1.893460	2.751441
H	-1.514556	-0.186178	1.259827
H	-1.401552	-3.793494	-1.040782
H	-3.818241	0.199891	0.539925
H	-3.716213	-3.403244	-1.759777
H	-0.886331	4.022265	-0.527297
H	-5.368117	-0.585361	-1.937081
H	-5.830101	-2.219386	-1.483182
H	-5.962326	-0.903990	-0.317336
H	-0.335663	4.994211	2.322777
H	0.402882	5.644709	0.850153
H	-1.329465	5.806166	1.114144
H	-2.824059	3.751409	1.027197
H	-1.806860	2.852740	2.152079
H	-2.174595	2.192093	0.549150

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	1.224197
O2	C14	1.329916
O2	C20	1.444661
O3	C14	1.215147
N4	H33	1.009291
N4	C9	1.450565
N4	C8	1.338845
N5	H34	1.009709
N5	C14	1.351153
N5	C6	1.445983
C6	C7	1.542794
C6	H24	1.094552
C6	C8	1.527019
C7	H25	1.096046
C7	C10	1.524994
C7	C11	1.523439
C9	C13	1.522938
C9	H26	1.092066
C9	C12	1.513383
C10	H28	1.090983
C10	H27	1.091627
C10	H29	1.091084
C11	H32	1.090827
C11	H31	1.091032
C11	H30	1.091121
C12	C15	1.393293
C12	C16	1.387803
C13	H36	1.091183
C13	H37	1.092065
C13	H35	1.089517
C15	C18	1.385056
C15	H38	1.084670
C16	C19	1.389733
C16	H39	1.084200
C17	C18	1.395367
C17	C19	1.390800
C17	C21	1.499760
C18	H40	1.084320
C19	H41	1.083965
C20	C23	1.516123
C20	H42	1.093278
C20	C22	1.513823
C21	H44	1.089809
C21	H45	1.090607
C21	H43	1.092508
C22	H48	1.090015
C22	H46	1.091685
C22	H47	1.090841
C23	H50	1.091916
C23	H51	1.089579
C23	H49	1.090865

Solvation input


CPCM Dielectric	-0.04650388Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1038.16439092	Eh
Nuclear Repulsion	2071.21705375	Eh
Electronic Energy	-3109.38144467	Eh
One Electron Energy	-5528.66324457	Eh
Two Electron Energy	2419.28179990	Eh
Potential Energy	-2071.56153587	Eh
Kinetic Energy	1033.39714495	Eh
Virial Ratio	2.00461318
Dispersion correction	-0.026859385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.25029	-1.51514	0.73515
y	4.51093	-3.06357	1.44736
z	8.94042	-6.17461	2.76581
μ [Debye]			8.15160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16439092	Eh
Final Single Point Energy	-1038.19125031
CPCM Dielectric	-0.04650388	Eh
Nuclear Repulsion	2071.21705375	Eh
Dispersion correction	-0.026859385	Eh

Report data

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