iprovalicarb_CONF191_octanol

Title:	iprovalicarb_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399052
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_CONF191_octanol
O	1.053900	-1.179054	0.640478
O	2.836263	3.272047	0.953831
O	0.855774	3.637974	-0.061948
N	-1.040415	-0.330127	0.646602
N	1.733630	1.549211	0.131764
C	0.689071	0.848650	-0.577351
C	1.144162	0.351896	-1.960014
C	0.249071	-0.322958	0.293555
C	-1.661872	-1.407610	1.398601
C	0.030233	-0.432219	-2.646707
C	1.594393	1.515410	-2.834272
C	-2.072966	-2.542232	0.485407
C	-2.833810	-0.854750	2.196506
C	1.735014	2.883486	0.310175
C	-3.007684	-2.338895	-0.528883
C	-1.525826	-3.810031	0.629831
C	-2.850709	-4.657068	-1.212488
C	-3.388903	-3.377760	-1.361676
C	-1.911032	-4.852647	-0.205622
C	2.976068	4.666272	1.297530
C	-3.296010	-5.784346	-2.096140
C	4.459286	4.907584	1.477194
C	2.182909	4.981461	2.550954
H	-0.140394	1.544925	-0.715903
H	1.997752	-0.318452	-1.809319
H	-0.917838	-1.784766	2.102874
H	-0.250845	-1.335991	-2.102582
H	0.346303	-0.748645	-3.641752
H	-0.868905	0.177552	-2.767465
H	1.929871	1.149129	-3.806122
H	0.778056	2.220007	-3.012581
H	2.426771	2.068066	-2.396139
H	-1.641059	0.394472	0.281788
H	2.528547	1.014621	0.452221
H	-3.600753	-0.425126	1.548517
H	-3.299286	-1.647936	2.780688
H	-2.499733	-0.079394	2.887529
H	-3.446235	-1.357867	-0.676648
H	-0.788150	-3.992369	1.403212
H	-4.118901	-3.192019	-2.141743
H	-1.466401	-5.832169	-0.070341
H	2.611566	5.275901	0.467195
H	-4.242908	-6.205373	-1.749673
H	-3.452038	-5.452965	-3.123841
H	-2.567839	-6.595707	-2.112271
H	4.632013	5.957278	1.716850
H	4.869825	4.307518	2.291787
H	5.015387	4.681374	0.566328
H	2.313788	6.032085	2.814023
H	2.524936	4.380664	3.395991
H	1.114853	4.810328	2.415226

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	1.225155
O2	C14	1.333425
O2	C20	1.442754
O3	C14	1.216877
N4	C9	1.453506
N4	H33	1.009409
N4	C8	1.336962
N5	C14	1.346151
N5	H34	1.010135
N5	C6	1.443861
C6	C8	1.524711
C6	C7	1.538060
C6	H24	1.091791
C7	C10	1.525523
C7	H25	1.095761
C7	C11	1.523417
C9	C13	1.521757
C9	H26	1.091711
C9	C12	1.513370
C10	H28	1.090935
C10	H29	1.093093
C10	H27	1.091733
C11	H32	1.090982
C11	H30	1.091421
C11	H31	1.093004
C12	C15	1.394212
C12	C16	1.388357
C13	H37	1.091007
C13	H35	1.092093
C13	H36	1.089532
C15	H38	1.084702
C15	C18	1.384959
C16	H39	1.084219
C16	C19	1.390472
C17	C19	1.391051
C17	C18	1.395901
C17	C21	1.499963
C18	H40	1.084390
C19	H41	1.084187
C20	C22	1.513422
C20	H42	1.092687
C20	C23	1.516416
C21	H45	1.090321
C21	H44	1.091021
C21	H43	1.092666
C22	H46	1.090471
C22	H48	1.090915
C22	H47	1.091871
C23	H49	1.090938
C23	H51	1.090162
C23	H50	1.091800

Solvation input


CPCM Dielectric	-0.03713975Eh
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	-1038.16695749	Eh
Nuclear Repulsion	1973.93860858	Eh
Electronic Energy	-3012.10556607	Eh
One Electron Energy	-5333.56589850	Eh
Two Electron Energy	2321.46033243	Eh
Potential Energy	-2071.55196978	Eh
Kinetic Energy	1033.38501230	Eh
Virial Ratio	2.00462746
Dispersion correction	-0.024433915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24671	-1.18427	-0.93756
y	5.56166	-5.46708	0.09458
z	-4.41500	4.35691	-0.05809
μ [Debye]			2.39974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16695749	Eh
Final Single Point Energy	-1038.1913914
CPCM Dielectric	-0.03713975	Eh
Nuclear Repulsion	1973.93860858	Eh
Dispersion correction	-0.024433915	Eh

Report data

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