iprovalicarb_CONF444_octanol

Title:	iprovalicarb_CONF444_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398996
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_CONF444_octanol
O	2.034174	-1.805967	-1.581882
O	0.218463	2.874863	0.185464
O	0.135929	1.377050	-1.503638
N	1.016383	-1.196553	0.346926
N	1.845682	1.389317	-0.021439
C	2.582239	0.346978	-0.698686
C	3.994280	0.232867	-0.088775
C	1.837898	-0.989694	-0.689359
C	0.154454	-2.356238	0.511027
C	3.999896	-0.284326	1.346312
C	4.926119	-0.596317	-0.962725
C	-1.290607	-1.924581	0.342842
C	0.462581	-3.055706	1.825052
C	0.682607	1.851305	-0.527307
C	-2.200458	-1.883337	1.390991
C	-1.723913	-1.507736	-0.916182
C	-3.937733	-1.026263	-0.065451
C	-3.503384	-1.440186	1.187988
C	-3.020536	-1.068196	-1.116617
C	-1.080539	3.412349	-0.144656
C	-5.348204	-0.570487	-0.291931
C	-1.104461	4.819164	0.412440
C	-2.172658	2.536609	0.438427
H	2.700909	0.609273	-1.754648
H	4.383016	1.257614	-0.082712
H	0.396063	-3.041598	-0.302503
H	5.001603	-0.193345	1.768531
H	3.722687	-1.338605	1.397613
H	3.326459	0.269177	2.003751
H	4.656402	-1.652589	-0.967457
H	4.930022	-0.245688	-1.995949
H	5.947877	-0.523488	-0.587629
H	0.899368	-0.449452	1.016438
H	2.286506	1.897781	0.731274
H	-0.176857	-3.927392	1.964987
H	1.497245	-3.398560	1.828317
H	0.328809	-2.395548	2.683739
H	-1.909157	-2.195484	2.386049
H	-1.036760	-1.530741	-1.754485
H	-4.189687	-1.416924	2.026835
H	-3.325521	-0.749908	-2.107032
H	-1.181762	3.454743	-1.231627
H	-5.968605	-1.383107	-0.677110
H	-5.811285	-0.219943	0.630241
H	-5.395388	0.239680	-1.020305
H	-0.997110	4.824822	1.498632
H	-0.312302	5.433841	-0.016892
H	-2.056253	5.291927	0.169668
H	-2.144434	1.522512	0.038967
H	-3.149355	2.955151	0.191777
H	-2.097889	2.481624	1.526103

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	1.225326
O2	C14	1.330843
O2	C20	1.444049
O3	C14	1.215318
N4	H33	1.009999
N4	C9	1.454208
N4	C8	1.338493
N5	H34	1.009672
N5	C14	1.349844
N5	C6	1.444870
C6	C7	1.542359
C6	H24	1.094503
C6	C8	1.529975
C7	H25	1.096020
C7	C10	1.525449
C7	C11	1.523043
C9	C13	1.520151
C9	H26	1.090837
C9	C12	1.517503
C10	H29	1.091837
C10	H27	1.090854
C10	H28	1.091321
C11	H30	1.090174
C11	H32	1.090867
C11	H31	1.091104
C12	C15	1.388577
C12	C16	1.395226
C13	H36	1.089995
C13	H37	1.091351
C13	H35	1.090091
C15	H38	1.082789
C15	C18	1.391118
C16	C19	1.383691
C16	H39	1.084187
C17	C21	1.499484
C17	C19	1.395693
C17	C18	1.389640
C18	H40	1.084074
C19	H41	1.084087
C20	H42	1.092497
C20	C22	1.513293
C20	C23	1.516453
C21	H45	1.090470
C21	H44	1.089829
C21	H43	1.092525
C22	H46	1.091499
C22	H47	1.090720
C22	H48	1.090115
C23	H50	1.090849
C23	H51	1.091629
C23	H49	1.090302

Solvation input


CPCM Dielectric	-0.04044828Eh
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	-1038.16369610	Eh
Nuclear Repulsion	2088.77183037	Eh
Electronic Energy	-3126.93552647	Eh
One Electron Energy	-5563.44076282	Eh
Two Electron Energy	2436.50523635	Eh
Potential Energy	-2071.55400328	Eh
Kinetic Energy	1033.39030718	Eh
Virial Ratio	2.00461915
Dispersion correction	-0.027829952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54887	-0.70753	-0.15865
y	4.82722	-3.15721	1.67001
z	9.47874	-6.77404	2.70469
μ [Debye]			8.08974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1636961	Eh
Final Single Point Energy	-1038.19152605
CPCM Dielectric	-0.04044828	Eh
Nuclear Repulsion	2088.77183037	Eh
Dispersion correction	-0.027829952	Eh

Report data

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