iprovalicarb_CONF220_octanol

Title:	iprovalicarb_CONF220_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399040
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_CONF220_octanol
O	0.532546	-0.380915	-1.656170
O	3.113776	3.133230	-0.827022
O	2.845361	2.393341	1.288304
N	0.123237	-1.457113	0.294014
N	1.392428	1.836553	-0.372352
C	0.600208	0.901275	0.381410
C	-0.777462	1.467974	0.793830
C	0.427193	-0.377172	-0.436703
C	-0.229317	-2.757449	-0.251902
C	-0.608296	2.669491	1.713791
C	-1.651952	1.815239	-0.405154
C	-1.703817	-3.037067	-0.057412
C	0.649560	-3.839018	0.362927
C	2.480115	2.450631	0.129676
C	-2.261868	-3.097347	1.218373
C	-2.536501	-3.247924	-1.148939
C	-4.450820	-3.569297	0.297412
C	-3.611457	-3.358242	1.391059
C	-3.889153	-3.513074	-0.974050
C	4.293764	3.883488	-0.477114
C	-5.916543	-3.820047	0.491483
C	3.905704	5.240027	0.078054
C	5.115795	3.990917	-1.743961
H	1.145616	0.657810	1.295975
H	-1.279292	0.679742	1.364926
H	-0.027517	-2.714537	-1.321963
H	-1.580556	3.012811	2.070885
H	-0.136318	3.509447	1.200633
H	-0.004717	2.427367	2.590181
H	-1.877868	0.947123	-1.025623
H	-2.606508	2.222506	-0.069299
H	-1.184678	2.571117	-1.039752
H	0.076790	-1.353276	1.297784
H	1.221981	1.899949	-1.364906
H	0.400453	-4.815048	-0.053366
H	1.701953	-3.641591	0.156154
H	0.521435	-3.894949	1.445541
H	-1.641298	-2.944178	2.094730
H	-2.126399	-3.208365	-2.151649
H	-4.019838	-3.402595	2.394322
H	-4.514744	-3.677906	-1.843770
H	4.861696	3.327305	0.272272
H	-6.464734	-2.881125	0.598680
H	-6.349806	-4.351925	-0.355318
H	-6.108969	-4.406207	1.390462
H	3.311668	5.155070	0.988309
H	4.803903	5.807095	0.325640
H	3.336784	5.817585	-0.652967
H	6.039939	4.530458	-1.536331
H	4.581531	4.533470	-2.526040
H	5.386988	3.007249	-2.129393

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	1.224015
O2	C20	1.441421
O2	C14	1.335192
O3	C14	1.216185
N4	H33	1.010195
N4	C8	1.338884
N4	C9	1.453682
N5	H34	1.009076
N5	C6	1.438928
N5	C14	1.346175
C6	H24	1.092325
C6	C8	1.527635
C6	C7	1.545708
C7	C10	1.522691
C7	H25	1.095123
C7	C11	1.524102
C9	H26	1.089768
C9	C12	1.513328
C9	C13	1.523230
C10	H29	1.091325
C10	H28	1.091614
C10	H27	1.091180
C11	H32	1.091976
C11	H31	1.090799
C11	H30	1.090709
C12	C16	1.388976
C12	C15	1.393801
C13	H37	1.091603
C13	H35	1.089949
C13	H36	1.090534
C15	H38	1.084698
C15	C18	1.385380
C16	H39	1.084055
C16	C19	1.389445
C17	C21	1.499628
C17	C18	1.394682
C17	C19	1.391131
C18	H40	1.084103
C19	H41	1.083950
C20	C22	1.516245
C20	H42	1.092459
C20	C23	1.513994
C21	H45	1.090309
C21	H44	1.089809
C21	H43	1.092510
C22	H47	1.090700
C22	H46	1.090257
C22	H48	1.091620
C23	H49	1.090072
C23	H51	1.090737
C23	H50	1.091535

Solvation input


CPCM Dielectric	-0.03666371Eh
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	-1038.16614179	Eh
Nuclear Repulsion	1960.78981153	Eh
Electronic Energy	-2998.95595332	Eh
One Electron Energy	-5307.02641629	Eh
Two Electron Energy	2308.07046297	Eh
Potential Energy	-2071.56264177	Eh
Kinetic Energy	1033.39649998	Eh
Virial Ratio	2.00461550
Dispersion correction	-0.023770985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.30836	1.32778	-0.98057
y	8.50672	-9.17343	-0.66671
z	3.21988	-2.39831	0.82157
μ [Debye]			3.66672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16614179	Eh
Final Single Point Energy	-1038.18991277
CPCM Dielectric	-0.03666371	Eh
Nuclear Repulsion	1960.78981153	Eh
Dispersion correction	-0.023770985	Eh

Report data

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