iprovalicarb_CONF198_octanol

Title:	iprovalicarb_CONF198_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399048
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_CONF198_octanol
O	-0.754771	0.130419	-1.386484
O	1.962381	3.736784	-0.964725
O	3.304466	2.158129	-0.072048
N	0.426470	-1.673927	-0.717756
N	1.067112	1.831047	-0.309482
C	1.034227	0.480112	0.184894
C	0.525415	0.376734	1.642825
C	0.152615	-0.362846	-0.729797
C	-0.444184	-2.672214	-1.317418
C	1.429456	1.159114	2.586587
C	-0.925514	0.819033	1.796250
C	-1.637415	-2.949864	-0.428071
C	0.359592	-3.929209	-1.614763
C	2.203336	2.543422	-0.417622
C	-2.931824	-2.726804	-0.877114
C	-1.463174	-3.425425	0.870469
C	-3.857006	-3.468018	1.234189
C	-4.025617	-2.985348	-0.059421
C	-2.553651	-3.680022	1.685075
C	3.062074	4.655798	-1.127578
C	-5.033042	-3.778340	2.111936
C	3.302706	5.415173	0.161716
C	2.684401	5.567615	-2.275065
H	2.051950	0.084526	0.159162
H	0.591322	-0.681036	1.918851
H	-0.806494	-2.268112	-2.264301
H	2.472772	0.851260	2.502454
H	1.122332	0.996048	3.620902
H	1.377023	2.233524	2.400333
H	-1.074278	1.845098	1.453002
H	-1.622223	0.178702	1.254328
H	-1.217666	0.786670	2.846974
H	1.172190	-2.003194	-0.121661
H	0.209756	2.224141	-0.668942
H	-0.276182	-4.681314	-2.080636
H	1.180174	-3.711072	-2.299510
H	0.780654	-4.366076	-0.707099
H	-3.093489	-2.346221	-1.879227
H	-0.465109	-3.599651	1.257294
H	-5.025085	-2.800699	-0.436169
H	-2.389889	-4.049434	2.691114
H	3.959256	4.095080	-1.398690
H	-5.288730	-4.839530	2.065753
H	-4.827435	-3.545544	3.157096
H	-5.919016	-3.219235	1.811528
H	2.418332	5.983815	0.455392
H	3.574081	4.751387	0.983023
H	4.123700	6.120300	0.026498
H	2.520435	5.004601	-3.194775
H	3.491959	6.275765	-2.461591
H	1.782004	6.141424	-2.055610

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	1.223886
O2	C14	1.334726
O2	C20	1.442370
O3	C14	1.216700
N4	H33	1.009873
N4	C8	1.339431
N4	C9	1.454032
N5	C6	1.438928
N5	C14	1.345428
N5	H34	1.009353
C6	C7	1.547624
C6	H24	1.092204
C6	C8	1.524624
C7	H25	1.095176
C7	C10	1.523186
C7	C11	1.524586
C9	C12	1.513878
C9	H26	1.091400
C9	C13	1.521350
C10	H29	1.091694
C10	H28	1.091203
C10	H27	1.091037
C11	H32	1.091064
C11	H30	1.092135
C11	H31	1.090462
C12	C15	1.388125
C12	C16	1.393816
C13	H35	1.089453
C13	H36	1.090787
C13	H37	1.091787
C15	H38	1.084071
C15	C18	1.389910
C16	C19	1.384754
C16	H39	1.084492
C17	C19	1.395342
C17	C18	1.390981
C17	C21	1.499933
C18	H40	1.083961
C19	H41	1.084158
C20	H42	1.092173
C20	C23	1.513530
C20	C22	1.515531
C21	H44	1.090334
C21	H45	1.089859
C21	H43	1.092535
C22	H48	1.090651
C22	H47	1.090322
C22	H46	1.091658
C23	H51	1.091667
C23	H49	1.090750
C23	H50	1.090146

Solvation input


CPCM Dielectric	-0.03753716Eh
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	-1038.16679462	Eh
Nuclear Repulsion	1985.48475249	Eh
Electronic Energy	-3023.65154711	Eh
One Electron Energy	-5356.70466500	Eh
Two Electron Energy	2333.05311788	Eh
Potential Energy	-2071.56393023	Eh
Kinetic Energy	1033.39713561	Eh
Virial Ratio	2.00461551
Dispersion correction	-0.024950672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.13911	-1.21262	-0.07350
y	5.50329	-6.64235	-1.13906
z	8.67262	-7.90741	0.76521
μ [Debye]			3.49291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16679462	Eh
Final Single Point Energy	-1038.19174529
CPCM Dielectric	-0.03753716	Eh
Nuclear Repulsion	1985.48475249	Eh
Dispersion correction	-0.024950672	Eh

Report data

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