iprovalicarb_CONF210_octanol

Title:	iprovalicarb_CONF210_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399044
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_CONF210_octanol
O	-0.761527	0.535948	-1.463432
O	2.391792	3.654127	-0.960000
O	3.456536	1.912455	0.001795
N	0.043236	-1.426064	-0.670117
N	1.194960	1.948426	-0.248335
C	0.937292	0.619093	0.237391
C	0.349180	0.600419	1.667097
C	-0.007817	-0.089112	-0.729342
C	-0.874369	-2.319315	-1.357695
C	1.320603	1.235769	2.653790
C	-1.021461	1.261471	1.750365
C	-1.933048	-2.840035	-0.409357
C	-0.099397	-3.448359	-2.024148
C	2.434529	2.458871	-0.369114
C	-3.281062	-2.598779	-0.642402
C	-1.583352	-3.590446	0.711552
C	-3.909057	-3.845203	1.336477
C	-4.254115	-3.095619	0.216175
C	-2.554478	-4.083445	1.567874
C	3.621719	4.378060	-1.161277
C	-4.953382	-4.359318	2.282370
C	3.992223	5.140679	0.095236
C	3.380060	5.292849	-2.343020
H	1.886331	0.078862	0.261344
H	0.235330	-0.453507	1.942519
H	-1.365489	-1.733881	-2.135047
H	0.943154	1.134833	3.672637
H	1.453162	2.302254	2.461753
H	2.303333	0.762723	2.619856
H	-1.377408	1.257303	2.781730
H	-0.988158	2.303824	1.426279
H	-1.774640	0.746248	1.152714
H	0.705309	-1.849168	-0.035093
H	0.422129	2.459654	-0.648609
H	0.608873	-3.052322	-2.752821
H	0.458356	-4.041099	-1.296551
H	-0.780750	-4.119842	-2.546323
H	-3.580443	-2.018565	-1.507871
H	-0.540946	-3.803311	0.923056
H	-5.298600	-2.895223	0.006303
H	-2.254319	-4.668839	2.429514
H	4.415843	3.671121	-1.411965
H	-5.143753	-3.643850	3.085653
H	-5.902841	-4.535827	1.776869
H	-4.644495	-5.293437	2.751846
H	4.912677	5.701324	-0.072371
H	3.212172	5.853368	0.369251
H	4.164894	4.475649	0.941803
H	4.287006	5.856938	-2.561576
H	2.582030	6.009839	-2.141531
H	3.119390	4.727775	-3.238769

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	1.223792
O2	C14	1.334020
O2	C20	1.441288
O3	C14	1.216816
N4	C8	1.339237
N4	C9	1.453499
N4	H33	1.010254
N5	C14	1.345984
N5	C6	1.438558
N5	H34	1.009377
C6	H24	1.092290
C6	C7	1.546054
C6	C8	1.526223
C7	H25	1.095253
C7	C10	1.523449
C7	C11	1.524001
C9	H26	1.090050
C9	C12	1.513703
C9	C13	1.522984
C10	H28	1.091714
C10	H29	1.091184
C10	H27	1.091194
C11	H30	1.091068
C11	H31	1.092081
C11	H32	1.090835
C12	C15	1.389121
C12	C16	1.393500
C13	H37	1.089861
C13	H35	1.090622
C13	H36	1.091708
C15	H38	1.084119
C15	C18	1.389545
C16	C19	1.385432
C16	H39	1.084738
C17	C19	1.394700
C17	C18	1.391409
C17	C21	1.499881
C18	H40	1.084045
C19	H41	1.084069
C20	H42	1.092355
C20	C23	1.513854
C20	C22	1.515812
C21	H45	1.090136
C21	H43	1.092428
C21	H44	1.090027
C22	H46	1.090711
C22	H48	1.090301
C22	H47	1.091554
C23	H50	1.091570
C23	H51	1.090699
C23	H49	1.090190

Solvation input


CPCM Dielectric	-0.03685150Eh
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	-1038.16632117	Eh
Nuclear Repulsion	1965.40583527	Eh
Electronic Energy	-3003.57215645	Eh
One Electron Energy	-5316.31730199	Eh
Two Electron Energy	2312.74514555	Eh
Potential Energy	-2071.56172408	Eh
Kinetic Energy	1033.39540291	Eh
Virial Ratio	2.00461674
Dispersion correction	-0.024006627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.05586	-2.35490	-0.29904
y	5.10641	-6.25651	-1.15010
z	7.82383	-7.04969	0.77414
μ [Debye]			3.60493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16632117	Eh
Final Single Point Energy	-1038.1903278
CPCM Dielectric	-0.0368515	Eh
Nuclear Repulsion	1965.40583527	Eh
Dispersion correction	-0.024006627	Eh

Report data

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