iprovalicarb_CONF135_octanol

Title:	iprovalicarb_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399064
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_CONF135_octanol
O	1.023120	-1.156660	1.081386
O	1.808350	3.594492	1.190100
O	0.309677	3.000351	-0.389432
N	-0.670713	-0.110736	0.020836
N	2.001211	1.615624	0.232337
C	1.596544	0.489850	-0.583918
C	2.803498	-0.322981	-1.055609
C	0.625362	-0.358986	0.242528
C	-1.743595	-0.753043	0.754178
C	2.344204	-1.475822	-1.943463
C	3.799068	0.558395	-1.799893
C	-2.094573	-2.112779	0.187890
C	-2.959722	0.165176	0.761507
C	1.288104	2.758027	0.291462
C	-2.117669	-2.347219	-1.183220
C	-2.473516	-3.144989	1.038543
C	-2.902616	-4.613045	-0.837174
C	-2.515768	-3.577862	-1.685264
C	-2.872874	-4.374589	0.534751
C	1.180573	4.878006	1.387452
C	-3.310358	-5.949963	-1.381611
C	1.642987	5.861784	0.330808
C	1.557563	5.315419	2.786187
H	1.087583	0.882824	-1.467524
H	3.302538	-0.741639	-0.175173
H	-1.410226	-0.886671	1.785952
H	3.202153	-2.048945	-2.297598
H	1.809534	-1.108274	-2.822559
H	1.687961	-2.174236	-1.422323
H	4.213745	1.344182	-1.168250
H	4.637109	-0.039354	-2.161816
H	3.337233	1.037186	-2.666828
H	-0.921905	0.563050	-0.686617
H	2.726146	1.461889	0.918945
H	-2.721169	1.123383	1.225497
H	-3.321144	0.353474	-0.251650
H	-3.773848	-0.288922	1.325159
H	-1.826409	-1.565783	-1.875504
H	-2.459396	-2.987244	2.111395
H	-2.529461	-3.733247	-2.758134
H	-3.163886	-5.161343	1.221449
H	0.096156	4.756699	1.329523
H	-4.066731	-6.424803	-0.756331
H	-3.713730	-5.866479	-2.390908
H	-2.459149	-6.633196	-1.430005
H	2.724258	6.005754	0.370564
H	1.374464	5.541216	-0.675737
H	1.170874	6.830223	0.501178
H	2.637359	5.433765	2.893162
H	1.211734	4.602235	3.535512
H	1.093616	6.276906	3.006915

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	1.224001
O2	C20	1.442380
O2	C14	1.333372
O3	C14	1.216412
N4	C9	1.449629
N4	C8	1.338128
N4	H33	1.008749
N5	H34	1.010245
N5	C14	1.347999
N5	C6	1.448238
C6	H24	1.092808
C6	C7	1.529681
C6	C8	1.531904
C7	H25	1.095209
C7	C10	1.525870
C7	C11	1.523792
C9	C12	1.514183
C9	H26	1.092497
C9	C13	1.523858
C10	H28	1.092599
C10	H27	1.090852
C10	H29	1.090882
C11	H32	1.092753
C11	H31	1.091148
C11	H30	1.090134
C12	C16	1.390204
C12	C15	1.391200
C13	H35	1.091034
C13	H37	1.089362
C13	H36	1.092048
C15	C18	1.387448
C15	H38	1.083850
C16	C19	1.387519
C16	H39	1.084479
C17	C19	1.392812
C17	C18	1.393023
C17	C21	1.500005
C18	H40	1.084150
C19	H41	1.084077
C20	C23	1.513245
C20	C22	1.515963
C20	H42	1.092717
C21	H44	1.090119
C21	H45	1.092569
C21	H43	1.090206
C22	H46	1.091538
C22	H47	1.089955
C22	H48	1.090775
C23	H50	1.090742
C23	H49	1.091517
C23	H51	1.090149

Solvation input


CPCM Dielectric	-0.03577083Eh
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	-1038.16605103	Eh
Nuclear Repulsion	1984.75433426	Eh
Electronic Energy	-3022.92038529	Eh
One Electron Energy	-5355.33805035	Eh
Two Electron Energy	2332.41766507	Eh
Potential Energy	-2071.56268199	Eh
Kinetic Energy	1033.39663097	Eh
Virial Ratio	2.00461529
Dispersion correction	-0.023988070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.84011	-4.09176	-0.25165
y	5.69939	-4.87613	0.82325
z	-4.69964	4.28408	-0.41556
μ [Debye]			2.42973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16605103	Eh
Final Single Point Energy	-1038.1900391
CPCM Dielectric	-0.03577083	Eh
Nuclear Repulsion	1984.75433426	Eh
Dispersion correction	-0.023988070	Eh

Report data

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