iprovalicarb_CONF586_octanol

Title:	iprovalicarb_CONF586_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398974
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_CONF586_octanol
O	1.945088	-1.611652	-1.703694
O	0.086863	2.713476	0.324988
O	0.385195	1.472235	-1.538870
N	1.009409	-1.357240	0.343205
N	1.801766	1.316174	0.213344
C	2.614339	0.295619	-0.407310
C	3.852250	0.014450	0.462389
C	1.808496	-0.981021	-0.664361
C	0.085876	-2.479681	0.295389
C	4.651708	-1.173949	-0.059999
C	4.743367	1.251173	0.534626
C	-1.334954	-1.966705	0.195435
C	0.314987	-3.401234	1.484930
C	0.721962	1.813813	-0.421903
C	-2.023859	-2.032899	-1.011642
C	-1.972036	-1.376638	1.282773
C	-3.946286	-0.924383	-0.044633
C	-3.308288	-1.522511	-1.129142
C	-3.256852	-0.866087	1.163414
C	-1.088001	3.356698	-0.216616
C	-5.316105	-0.331786	-0.189238
C	-1.261811	4.634556	0.575470
C	-2.292224	2.441825	-0.110303
H	2.959303	0.637997	-1.388217
H	3.505269	-0.226462	1.474428
H	0.312098	-3.034517	-0.614906
H	5.562154	-1.292883	0.528618
H	4.949944	-1.030538	-1.100459
H	4.105635	-2.115092	0.008443
H	4.233747	2.121851	0.949317
H	5.610990	1.057396	1.166885
H	5.111523	1.523655	-0.457037
H	0.929858	-0.742831	1.140944
H	2.027468	1.642376	1.141279
H	0.182023	-2.884926	2.437017
H	-0.381363	-4.239648	1.459306
H	1.328194	-3.803827	1.462565
H	-1.549620	-2.487106	-1.874206
H	-1.468387	-1.306759	2.240320
H	-3.819776	-1.586824	-2.083025
H	-3.727896	-0.408335	2.025683
H	-0.903437	3.605478	-1.264640
H	-6.009143	-1.027444	-0.664663
H	-5.736669	-0.050074	0.775673
H	-5.290724	0.566674	-0.810179
H	-2.118027	5.188844	0.190891
H	-1.444030	4.430669	1.632229
H	-0.386849	5.280488	0.492991
H	-2.166224	1.529566	-0.691888
H	-3.175434	2.954395	-0.494176
H	-2.489558	2.169362	0.927936

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	1.223342
O2	C14	1.330635
O2	C20	1.444775
O3	C14	1.215608
N4	C9	1.454329
N4	H33	1.010057
N4	C8	1.339877
N5	C6	1.444652
N5	C14	1.348021
N5	H34	1.009164
C6	H24	1.094715
C6	C7	1.538784
C6	C8	1.531427
C7	H25	1.096657
C7	C11	1.526038
C7	C10	1.524570
C9	H26	1.089796
C9	C13	1.522091
C9	C12	1.513900
C10	H29	1.090243
C10	H28	1.091819
C10	H27	1.090654
C11	H30	1.090762
C11	H31	1.090904
C11	H32	1.092328
C12	C16	1.391530
C12	C15	1.391405
C13	H35	1.091203
C13	H37	1.090491
C13	H36	1.090183
C15	C18	1.387105
C15	H38	1.084077
C16	H39	1.084178
C16	C19	1.387682
C17	C21	1.499495
C17	C18	1.393183
C17	C19	1.392155
C18	H40	1.084273
C19	H41	1.083941
C20	H42	1.092845
C20	C23	1.516063
C20	C22	1.513450
C21	H45	1.092448
C21	H44	1.089628
C21	H43	1.090995
C22	H46	1.090065
C22	H47	1.091565
C22	H48	1.090683
C23	H49	1.089189
C23	H50	1.090938
C23	H51	1.091383

Solvation input


CPCM Dielectric	-0.04548830Eh
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	-1038.16395737	Eh
Nuclear Repulsion	2084.10377868	Eh
Electronic Energy	-3122.26773606	Eh
One Electron Energy	-5554.05317157	Eh
Two Electron Energy	2431.78543551	Eh
Potential Energy	-2071.56310833	Eh
Kinetic Energy	1033.39915095	Eh
Virial Ratio	2.00461081
Dispersion correction	-0.027397040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68307	-1.06981	-0.38673
y	5.44302	-4.28225	1.16077
z	8.80369	-5.68066	3.12303
μ [Debye]			8.52556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16395737	Eh
Final Single Point Energy	-1038.19135441
CPCM Dielectric	-0.0454883	Eh
Nuclear Repulsion	2084.10377868	Eh
Dispersion correction	-0.027397040	Eh

Report data

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