iprovalicarb_CONF434_octanol

Title:	iprovalicarb_CONF434_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399000
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_CONF434_octanol
O	1.919886	-1.786710	-1.684960
O	-0.121828	2.495871	0.350522
O	-0.091382	0.990518	-1.330424
N	1.218610	-1.396445	0.432298
N	1.709126	1.292712	0.001674
C	2.509656	0.322418	-0.710572
C	3.946374	0.304983	-0.153419
C	1.845590	-1.057845	-0.705122
C	0.244496	-2.473531	0.540878
C	4.054817	-0.188130	1.285566
C	4.876997	-0.487365	-1.062260
C	-1.139803	-1.880495	0.370921
C	0.435461	-3.226696	1.847910
C	0.449083	1.560107	-0.402078
C	-1.715732	-1.097468	1.367287
C	-1.823047	-2.017477	-0.833091
C	-3.614676	-0.591564	-0.047284
C	-2.933969	-0.465967	1.160763
C	-3.039263	-1.383424	-1.038638
C	-1.504208	2.831780	0.096045
C	-4.914169	0.117271	-0.285947
C	-1.601202	3.852038	-1.019470
C	-2.062433	3.345783	1.405157
H	2.576198	0.605973	-1.765562
H	4.273388	1.350366	-0.178678
H	0.432723	-3.161570	-0.283317
H	5.069583	-0.028249	1.652639
H	3.846553	-1.255729	1.365105
H	3.384959	0.335745	1.970453
H	4.823505	-0.141934	-2.096110
H	5.910157	-0.372805	-0.729462
H	4.651082	-1.555015	-1.052470
H	1.170217	-0.694396	1.158315
H	2.125314	1.843435	0.738487
H	-0.299836	-4.026247	1.938911
H	1.428187	-3.676332	1.885303
H	0.331222	-2.576573	2.717958
H	-1.212485	-0.962436	2.318082
H	-1.393157	-2.616788	-1.627342
H	-3.358131	0.141514	1.952136
H	-3.544522	-1.500385	-1.990669
H	-2.040557	1.923318	-0.187733
H	-5.716737	-0.583624	-0.522932
H	-5.223771	0.690710	0.587488
H	-4.840106	0.810197	-1.126176
H	-2.646918	4.115221	-1.183392
H	-1.061904	4.767424	-0.768933
H	-1.210240	3.466201	-1.960722
H	-3.123965	3.564493	1.286830
H	-1.565517	4.263479	1.724456
H	-1.965175	2.605327	2.200132

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	1.223457
O2	C14	1.329662
O2	C20	1.445188
O3	C14	1.215878
N4	C9	1.456297
N4	C8	1.342192
N4	H33	1.011096
N5	H34	1.009654
N5	C14	1.349898
N5	C6	1.445549
C6	C7	1.541065
C6	H24	1.094457
C6	C8	1.531711
C7	C10	1.524991
C7	H25	1.095628
C7	C11	1.523111
C9	C13	1.520545
C9	H26	1.090011
C9	C12	1.515540
C10	H29	1.091891
C10	H27	1.090896
C10	H28	1.090627
C11	H31	1.091466
C11	H32	1.091334
C11	H30	1.091343
C12	C15	1.391966
C12	C16	1.391126
C13	H37	1.091105
C13	H36	1.090447
C13	H35	1.090057
C15	H38	1.084206
C15	C18	1.387641
C16	C19	1.386886
C16	H39	1.083888
C17	C18	1.392305
C17	C19	1.393171
C17	C21	1.499363
C18	H40	1.084075
C19	H41	1.084126
C20	C23	1.513139
C20	C22	1.514829
C20	H42	1.092476
C21	H43	1.091573
C21	H45	1.091612
C21	H44	1.089759
C22	H47	1.091578
C22	H48	1.089806
C22	H46	1.090714
C23	H50	1.091349
C23	H51	1.090743
C23	H49	1.090269

Solvation input


CPCM Dielectric	-0.04466645Eh
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	-1038.16191279	Eh
Nuclear Repulsion	2128.75086014	Eh
Electronic Energy	-3166.91277293	Eh
One Electron Energy	-5643.65401104	Eh
Two Electron Energy	2476.74123811	Eh
Potential Energy	-2071.56193566	Eh
Kinetic Energy	1033.40002287	Eh
Virial Ratio	2.00460798
Dispersion correction	-0.029393957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03728	-1.08170	-0.04442
y	6.68286	-4.96000	1.72286
z	8.03607	-5.30956	2.72651
μ [Debye]			8.19867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16191279	Eh
Final Single Point Energy	-1038.19130675
CPCM Dielectric	-0.04466645	Eh
Nuclear Repulsion	2128.75086014	Eh
Dispersion correction	-0.029393957	Eh

Report data

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