iprovalicarb_CONF403_octanol

Title:	iprovalicarb_CONF403_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399006
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_CONF403_octanol
O	2.074934	-2.082687	-1.471597
O	0.297892	2.673335	0.345944
O	0.211121	1.387886	-1.510630
N	0.937814	-1.342736	0.343559
N	1.894999	1.187685	-0.009277
C	2.563852	0.129377	-0.723077
C	4.025581	-0.022736	-0.266741
C	1.824298	-1.209906	-0.648792
C	0.016574	-2.456381	0.505951
C	4.814530	1.251156	-0.549526
C	4.168530	-0.450238	1.190229
C	-1.392425	-1.954785	0.245149
C	0.219845	-3.114583	1.860743
C	0.749295	1.728721	-0.475062
C	-1.735461	-1.558477	-1.049017
C	-2.349345	-1.820943	1.241235
C	-3.952987	-0.907569	-0.329905
C	-2.989665	-1.049034	-1.331427
C	-3.609885	-1.302931	0.956117
C	-0.981328	3.281655	0.066192
C	-5.305950	-0.343548	-0.645911
C	-0.983594	4.604112	0.801604
C	-2.102870	2.364105	0.513842
H	2.587102	0.379651	-1.787836
H	4.441657	-0.817208	-0.891916
H	0.265315	-3.184875	-0.267084
H	5.877243	1.088644	-0.365190
H	4.500473	2.082093	0.085242
H	4.705243	1.567186	-1.588542
H	5.223929	-0.568214	1.440389
H	3.761414	0.286105	1.887730
H	3.682117	-1.405224	1.394320
H	0.808262	-0.561326	0.969985
H	2.293178	1.548245	0.845225
H	0.069302	-2.414695	2.684453
H	-0.465815	-3.951072	1.997156
H	1.236115	-3.501566	1.935836
H	-1.010419	-1.653800	-1.849837
H	-2.130515	-2.115988	2.259765
H	-3.225348	-0.751796	-2.347246
H	-4.333668	-1.206773	1.757390
H	-1.059639	3.467826	-1.007615
H	-5.900413	-0.195162	0.255247
H	-5.226283	0.619531	-1.153398
H	-5.869199	-1.005101	-1.307427
H	-0.169937	5.250221	0.469006
H	-1.920065	5.127961	0.608830
H	-0.895916	4.464966	1.880857
H	-3.065919	2.836688	0.314793
H	-2.045099	2.161036	1.584893
H	-2.091941	1.413052	-0.018765

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	1.225387
O2	C14	1.330455
O2	C20	1.443855
O3	C14	1.215813
N4	C9	1.454393
N4	C8	1.337258
N4	H33	1.009849
N5	H34	1.009318
N5	C6	1.441142
N5	C14	1.349931
C6	C7	1.538841
C6	H24	1.094024
C6	C8	1.531711
C7	C10	1.524864
C7	C11	1.525108
C7	H25	1.093229
C9	H26	1.090944
C9	C13	1.519872
C9	C12	1.518188
C10	H27	1.090756
C10	H29	1.091500
C10	H28	1.091796
C11	H30	1.091039
C11	H32	1.090985
C11	H31	1.092910
C12	C16	1.387731
C12	C15	1.396281
C13	H37	1.090046
C13	H35	1.091332
C13	H36	1.090161
C15	C18	1.382865
C15	H38	1.084475
C16	H39	1.082747
C16	C19	1.392333
C17	C21	1.499496
C17	C18	1.396799
C17	C19	1.388482
C18	H40	1.084336
C19	H41	1.084042
C20	H42	1.092636
C20	C22	1.513185
C20	C23	1.516623
C21	H44	1.091518
C21	H43	1.089720
C21	H45	1.092019
C22	H46	1.090924
C22	H47	1.090210
C22	H48	1.091712
C23	H50	1.091661
C23	H51	1.090088
C23	H49	1.091063

Solvation input


CPCM Dielectric	-0.04014081Eh
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	-1038.16501501	Eh
Nuclear Repulsion	2090.93252414	Eh
Electronic Energy	-3129.09753915	Eh
One Electron Energy	-5567.41964815	Eh
Two Electron Energy	2438.32210900	Eh
Potential Energy	-2071.55034624	Eh
Kinetic Energy	1033.38533123	Eh
Virial Ratio	2.00462527
Dispersion correction	-0.027974351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36091	-0.68360	-0.32268
y	8.06519	-6.50312	1.56207
z	10.07051	-7.40347	2.66703
μ [Debye]			7.89892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16501501	Eh
Final Single Point Energy	-1038.19298936
CPCM Dielectric	-0.04014081	Eh
Nuclear Repulsion	2090.93252414	Eh
Dispersion correction	-0.027974351	Eh

Report data

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