iprovalicarb_CONF421_octanol

Title:	iprovalicarb_CONF421_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399003
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_CONF421_octanol
O	1.967175	-1.765293	-1.702533
O	-0.144414	2.474139	0.320619
O	-0.053641	0.993005	-1.380217
N	1.216774	-1.394205	0.401979
N	1.709713	1.299342	-0.000270
C	2.532772	0.335175	-0.694506
C	3.951163	0.312391	-0.093666
C	1.867871	-1.045019	-0.718761
C	0.243884	-2.474619	0.484147
C	4.012054	-0.153212	1.357676
C	4.898891	-0.510151	-0.957598
C	-1.141730	-1.874470	0.357446
C	0.453654	-3.279005	1.757408
C	0.456698	1.555861	-0.430858
C	-1.704983	-1.134147	1.392786
C	-1.838977	-1.958500	-0.843551
C	-3.619090	-0.565018	0.022843
C	-2.924331	-0.492135	1.227169
C	-3.056100	-1.314319	-1.008251
C	-1.521743	2.800109	0.029545
C	-4.923501	0.149736	-0.168395
C	-1.596872	3.822998	-1.085495
C	-2.118506	3.306085	1.324590
H	2.632387	0.625727	-1.745027
H	4.292172	1.353215	-0.129651
H	0.418791	-3.128866	-0.369771
H	5.018829	-0.002929	1.749833
H	3.783345	-1.215741	1.452292
H	3.332899	0.394449	2.014200
H	4.662846	-1.574914	-0.926346
H	4.876475	-0.192048	-2.001062
H	5.923375	-0.395629	-0.601264
H	1.155004	-0.700402	1.133819
H	2.101797	1.847962	0.750471
H	0.366142	-2.662441	2.653434
H	-0.282355	-4.079847	1.830042
H	1.445721	-3.731546	1.760433
H	-1.190401	-1.040289	2.342497
H	-1.418910	-2.523296	-1.667953
H	-3.338298	0.081060	2.048905
H	-3.572660	-1.389925	-1.958502
H	-2.043171	1.888248	-0.270744
H	-5.739136	-0.549215	-0.363429
H	-5.193371	0.733077	0.711687
H	-4.882261	0.833302	-1.018248
H	-1.177493	3.443491	-2.017220
H	-2.639676	4.078975	-1.277549
H	-1.071304	4.741621	-0.817936
H	-3.178890	3.514137	1.179850
H	-1.639286	4.228680	1.657666
H	-2.033607	2.565611	2.121108

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	1.223300
O2	C14	1.330146
O2	C20	1.444997
O3	C14	1.215950
N4	C9	1.456215
N4	C8	1.342355
N4	H33	1.010331
N5	H34	1.009121
N5	C14	1.349539
N5	C6	1.445340
C6	C7	1.540572
C6	H24	1.094504
C6	C8	1.532194
C7	C10	1.525414
C7	H25	1.095854
C7	C11	1.523530
C9	C13	1.520603
C9	H26	1.089866
C9	C12	1.515308
C10	H29	1.091883
C10	H27	1.090857
C10	H28	1.090976
C11	H32	1.090714
C11	H30	1.091061
C11	H31	1.091105
C12	C15	1.391855
C12	C16	1.391261
C13	H35	1.091179
C13	H37	1.090413
C13	H36	1.090107
C15	H38	1.084230
C15	C18	1.387955
C16	C19	1.386897
C16	H39	1.084015
C17	C21	1.499644
C17	C19	1.393400
C17	C18	1.392265
C18	H40	1.084053
C19	H41	1.084217
C20	C23	1.513036
C20	C22	1.515012
C20	H42	1.092498
C21	H45	1.091427
C21	H44	1.089799
C21	H43	1.091710
C22	H48	1.091640
C22	H46	1.089961
C22	H47	1.090802
C23	H50	1.091684
C23	H51	1.090849
C23	H49	1.090252

Solvation input


CPCM Dielectric	-0.04437723Eh
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	-1038.16175578	Eh
Nuclear Repulsion	2129.78419474	Eh
Electronic Energy	-3167.94595053	Eh
One Electron Energy	-5645.65990531	Eh
Two Electron Energy	2477.71395478	Eh
Potential Energy	-2071.56137770	Eh
Kinetic Energy	1033.39962192	Eh
Virial Ratio	2.00460822
Dispersion correction	-0.029497641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.81924	-0.94065	-0.12142
y	6.49123	-4.80216	1.68906
z	8.25244	-5.49844	2.75401
μ [Debye]			8.21761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16175578	Eh
Final Single Point Energy	-1038.19125342
CPCM Dielectric	-0.04437723	Eh
Nuclear Repulsion	2129.78419474	Eh
Dispersion correction	-0.029497641	Eh

Report data

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