iprovalicarb_CONF214_octanol

Title:	iprovalicarb_CONF214_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399042
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_CONF214_octanol
O	-0.764471	0.128003	-1.231227
O	1.712095	3.789095	-0.924494
O	3.278024	2.284134	-0.309569
N	0.486146	-1.689285	-0.769701
N	1.053388	1.819592	-0.193460
C	1.173475	0.431277	0.165097
C	0.906989	0.163245	1.664705
C	0.207803	-0.381928	-0.691421
C	-0.435617	-2.653117	-1.345993
C	1.903730	0.919686	2.533215
C	-0.524807	0.485343	2.075275
C	-1.613046	-2.903038	-0.427549
C	0.316651	-3.936785	-1.664431
C	2.113964	2.603223	-0.463136
C	-2.917367	-2.806971	-0.896790
C	-1.416389	-3.249200	0.905950
C	-3.804843	-3.408263	1.273862
C	-3.996216	-3.058958	-0.060751
C	-2.495293	-3.498139	1.741114
C	2.703412	4.790200	-1.229231
C	-4.973288	-3.658118	2.180717
C	3.104383	5.531120	0.031011
C	2.076379	5.701278	-2.263000
H	2.194014	0.108012	-0.054383
H	1.074562	-0.907504	1.821504
H	-0.811941	-2.238127	-2.283518
H	1.772621	0.646745	3.581601
H	1.765515	2.000104	2.460169
H	2.935971	0.692596	2.262251
H	-1.263214	-0.126582	1.554894
H	-0.658798	0.303633	3.142760
H	-0.770400	1.534191	1.894561
H	1.292218	-2.043482	-0.275584
H	0.132604	2.162190	-0.425680
H	1.134511	-3.746129	-2.360829
H	0.732493	-4.392927	-0.763789
H	-0.353925	-4.661577	-2.124494
H	-3.096249	-2.531622	-1.930071
H	-0.411645	-3.329693	1.305878
H	-5.003340	-2.975072	-0.453419
H	-2.314207	-3.769694	2.774823
H	3.579010	4.304656	-1.666074
H	-5.721278	-4.295156	1.707048
H	-4.665347	-4.139958	3.108439
H	-5.473486	-2.724853	2.448610
H	2.245564	6.025941	0.488553
H	3.555022	4.868384	0.770356
H	3.840873	6.298064	-0.212198
H	2.791463	6.470131	-2.555905
H	1.188345	6.202627	-1.873573
H	1.796287	5.151406	-3.162389

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	1.223412
O2	C14	1.334407
O2	C20	1.441452
O3	C14	1.216732
N4	H33	1.009633
N4	C8	1.338949
N4	C9	1.452836
N5	C6	1.438889
N5	C14	1.345966
N5	H34	1.009526
C6	C7	1.546506
C6	H24	1.092782
C6	C8	1.525598
C7	H25	1.095066
C7	C10	1.523156
C7	C11	1.523927
C9	C12	1.514047
C9	H26	1.092149
C9	C13	1.521550
C10	H27	1.091238
C10	H29	1.091106
C10	H28	1.091669
C11	H32	1.092271
C11	H31	1.091099
C11	H30	1.091097
C12	C15	1.389485
C12	C16	1.391661
C13	H37	1.089336
C13	H35	1.090970
C13	H36	1.091854
C15	H38	1.084198
C15	C18	1.387939
C16	H39	1.084404
C16	C19	1.386904
C17	C18	1.392778
C17	C19	1.393314
C17	C21	1.500026
C18	H40	1.084216
C19	H41	1.084015
C20	H42	1.092363
C20	C23	1.513906
C20	C22	1.515899
C21	H44	1.089801
C21	H43	1.090719
C21	H45	1.092222
C22	H48	1.090766
C22	H47	1.090379
C22	H46	1.091679
C23	H50	1.091608
C23	H51	1.090739
C23	H49	1.090080

Solvation input


CPCM Dielectric	-0.03799242Eh
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	-1038.16702123	Eh
Nuclear Repulsion	1989.43370470	Eh
Electronic Energy	-3027.60072592	Eh
One Electron Energy	-5364.62845891	Eh
Two Electron Energy	2337.02773299	Eh
Potential Energy	-2071.56778120	Eh
Kinetic Energy	1033.40075997	Eh
Virial Ratio	2.00461221
Dispersion correction	-0.025168590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.58586	-1.61142	-0.02556
y	4.78211	-5.98881	-1.20670
z	8.67687	-8.00213	0.67474
μ [Debye]			3.51472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16702123	Eh
Final Single Point Energy	-1038.19218982
CPCM Dielectric	-0.03799242	Eh
Nuclear Repulsion	1989.4337047	Eh
Dispersion correction	-0.025168590	Eh

Report data

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