iprovalicarb_CONF140_octanol

Title:	iprovalicarb_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399061
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_CONF140_octanol
O	0.803214	-0.920828	1.324764
O	1.773377	3.718076	0.820649
O	0.566779	2.905939	-0.902468
N	-0.633174	0.012749	-0.140052
N	2.090247	1.623571	0.191589
C	1.739407	0.384591	-0.473199
C	2.940125	-0.555825	-0.595586
C	0.595299	-0.257241	0.317012
C	-1.839575	-0.491961	0.485244
C	2.537504	-1.814645	-1.358751
C	4.110307	0.130544	-1.289281
C	-2.086737	-1.944597	0.136367
C	-3.017641	0.381120	0.072229
C	1.399965	2.762390	-0.027865
C	-1.893243	-2.417017	-1.157992
C	-2.568346	-2.829216	1.094116
C	-2.667831	-4.623860	-0.527655
C	-2.179698	-3.734641	-1.482713
C	-2.856501	-4.146896	0.767073
C	1.104538	4.995697	0.754010
C	-2.952231	-6.054898	-0.874679
C	2.046050	5.998523	1.385412
C	-0.231112	4.926266	1.468380
H	1.403019	0.631693	-1.482981
H	3.255753	-0.846756	0.411873
H	-1.719925	-0.412071	1.568504
H	1.727424	-2.363231	-0.875504
H	3.383147	-2.499407	-1.437615
H	2.215628	-1.572520	-2.374484
H	4.948340	-0.560969	-1.389428
H	3.837648	0.464706	-2.293269
H	4.472569	0.997874	-0.737240
H	-0.727888	0.566562	-0.976712
H	2.664208	1.563191	1.021072
H	-3.929684	0.037894	0.559076
H	-2.852362	1.420673	0.360612
H	-3.181877	0.345166	-1.006751
H	-1.514708	-1.755734	-1.928928
H	-2.722905	-2.486026	2.111127
H	-2.022177	-4.076092	-2.499533
H	-3.231150	-4.814926	1.534318
H	0.950084	5.261482	-0.294442
H	-2.102424	-6.697230	-0.631903
H	-3.811150	-6.439218	-0.323812
H	-3.154697	-6.177382	-1.938728
H	2.233561	5.771015	2.436446
H	3.002811	6.033790	0.862547
H	1.605627	6.994427	1.333677
H	-0.722367	5.899175	1.422215
H	-0.103784	4.665875	2.520965
H	-0.904914	4.200118	1.012860

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	1.224394
O2	C14	1.331446
O2	C20	1.443642
O3	C14	1.216444
N4	C9	1.449528
N4	H33	1.007809
N4	C8	1.338263
N5	C14	1.349651
N5	H34	1.010504
N5	C6	1.449173
C6	H24	1.092646
C6	C7	1.530060
C6	C8	1.531458
C7	H25	1.095096
C7	C10	1.526156
C7	C11	1.523693
C9	C12	1.514251
C9	H26	1.092772
C9	C13	1.523382
C10	H27	1.091194
C10	H29	1.092677
C10	H28	1.090977
C11	H31	1.092703
C11	H30	1.091109
C11	H32	1.090066
C12	C16	1.389885
C12	C15	1.391397
C13	H36	1.091399
C13	H37	1.092000
C13	H35	1.089333
C15	C18	1.386951
C15	H38	1.083940
C16	C19	1.387902
C16	H39	1.084426
C17	C19	1.392628
C17	C21	1.499726
C17	C18	1.393241
C18	H40	1.084124
C19	H41	1.084108
C20	H42	1.092588
C20	C22	1.513530
C20	C23	1.516280
C21	H43	1.092567
C21	H45	1.090044
C21	H44	1.090366
C22	H46	1.091601
C22	H48	1.090171
C22	H47	1.090882
C23	H50	1.091765
C23	H51	1.090320
C23	H49	1.090878

Solvation input


CPCM Dielectric	-0.03546160Eh
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	-1038.16579219	Eh
Nuclear Repulsion	1999.77227722	Eh
Electronic Energy	-3037.93806941	Eh
One Electron Energy	-5385.41355839	Eh
Two Electron Energy	2347.47548898	Eh
Potential Energy	-2071.56612057	Eh
Kinetic Energy	1033.40032839	Eh
Virial Ratio	2.00461144
Dispersion correction	-0.024471293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.55306	-2.77014	-0.21707
y	3.43435	-2.70513	0.72921
z	-2.98071	2.46979	-0.51091
μ [Debye]			2.32946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16579219	Eh
Final Single Point Energy	-1038.19026348
CPCM Dielectric	-0.0354616	Eh
Nuclear Repulsion	1999.77227722	Eh
Dispersion correction	-0.024471293	Eh

Report data

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