iprovalicarb_CONF540_octanol

Title:	iprovalicarb_CONF540_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398977
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_CONF540_octanol
O	1.398410	-1.658206	-1.573427
O	0.715339	3.177639	0.806330
O	0.110658	2.118142	-1.094824
N	0.814165	-0.985615	0.495967
N	1.929379	1.474702	0.094447
C	2.315904	0.422045	-0.816469
C	3.817292	0.110289	-0.639969
C	1.455964	-0.834690	-0.669358
C	-0.013628	-2.130269	0.811884
C	4.140459	-0.570526	0.686144
C	4.383247	-0.688099	-1.807116
C	-1.400078	-2.052631	0.198684
C	-0.096114	-2.264679	2.328873
C	0.851708	2.252021	-0.140240
C	-1.911974	-0.892606	-0.363904
C	-2.217737	-3.182659	0.225262
C	-4.024916	-1.979370	-0.844805
C	-3.203925	-0.859006	-0.877390
C	-3.504727	-3.146194	-0.283156
C	-0.420846	4.066726	0.751018
C	-5.415939	-1.948667	-1.404101
C	-0.032729	5.292276	1.550073
C	-1.651618	3.379845	1.309563
H	2.169747	0.769912	-1.842482
H	4.308792	1.089132	-0.649469
H	0.482388	-3.021401	0.417591
H	3.741591	-1.585950	0.727895
H	3.758770	-0.027549	1.553232
H	5.221562	-0.643551	0.811949
H	4.006695	-1.710219	-1.831696
H	4.151547	-0.220908	-2.765580
H	5.469702	-0.743538	-1.723605
H	0.870714	-0.244497	1.178393
H	2.537329	1.709820	0.865318
H	-0.675646	-3.143962	2.606493
H	0.898881	-2.371738	2.763517
H	-0.578069	-1.393361	2.776749
H	-1.308824	0.003976	-0.418014
H	-1.843223	-4.107806	0.649883
H	-3.572600	0.062585	-1.313208
H	-4.115851	-4.041136	-0.245725
H	-0.596061	4.355567	-0.287912
H	-5.701716	-0.942844	-1.710751
H	-5.508742	-2.596994	-2.277842
H	-6.149792	-2.294054	-0.674028
H	0.152839	5.048401	2.597720
H	0.858625	5.770898	1.142813
H	-0.842886	6.020914	1.516435
H	-1.934310	2.500555	0.730384
H	-2.496997	4.068737	1.286341
H	-1.498040	3.075233	2.346487

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	1.224268
O2	C14	1.330924
O2	C20	1.443763
O3	C14	1.215857
N4	C9	1.447507
N4	H33	1.009039
N4	C8	1.338905
N5	H34	1.009518
N5	C6	1.444734
N5	C14	1.349325
C6	C7	1.543538
C6	H24	1.093195
C6	C8	1.529876
C7	H25	1.095352
C7	C11	1.523142
C7	C10	1.525294
C9	H26	1.093442
C9	C12	1.517987
C9	C13	1.525164
C10	H27	1.091753
C10	H29	1.090845
C10	H28	1.091949
C11	H31	1.091149
C11	H30	1.089553
C11	H32	1.091069
C12	C16	1.395076
C12	C15	1.387156
C13	H35	1.089068
C13	H37	1.091819
C13	H36	1.091051
C15	H38	1.081932
C15	C18	1.390660
C16	H39	1.084648
C16	C19	1.384255
C17	C19	1.395537
C17	C21	1.499566
C17	C18	1.389354
C18	H40	1.084061
C19	H41	1.084341
C20	C22	1.513637
C20	C23	1.516106
C20	H42	1.092477
C21	H43	1.089671
C21	H45	1.091256
C21	H44	1.091954
C22	H48	1.090137
C22	H47	1.090620
C22	H46	1.091547
C23	H51	1.091598
C23	H50	1.090769
C23	H49	1.090190

Solvation input


CPCM Dielectric	-0.04210940Eh
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	-1038.16523114	Eh
Nuclear Repulsion	2045.56372848	Eh
Electronic Energy	-3083.72895962	Eh
One Electron Energy	-5476.83426780	Eh
Two Electron Energy	2393.10530818	Eh
Potential Energy	-2071.55186081	Eh
Kinetic Energy	1033.38662967	Eh
Virial Ratio	2.00462421
Dispersion correction	-0.025911929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.35019	-1.71940	0.63079
y	4.27933	-3.00877	1.27056
z	8.76918	-5.93312	2.83607
μ [Debye]			8.06014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16523114	Eh
Final Single Point Energy	-1038.19114307
CPCM Dielectric	-0.0421094	Eh
Nuclear Repulsion	2045.56372848	Eh
Dispersion correction	-0.025911929	Eh

Report data

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