cinmethylin_CONF104_water

Title:	cinmethylin_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375174
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cinmethylin_CONF104_water
O	2.108925	-0.090936	-1.124208
O	-0.277464	-0.820115	0.450484
C	2.530091	0.949768	-0.236644
C	2.023153	-1.153825	-0.173588
C	1.047756	-0.577986	0.867610
C	1.432353	0.915635	0.842318
C	3.803963	0.347409	0.380475
C	3.425063	-1.141599	0.462853
C	2.723613	2.263953	-0.978185
C	1.628047	-2.456092	-0.820629
C	1.483527	2.715732	-1.743827
C	3.185083	3.353655	-0.015366
C	-1.248209	-0.388979	1.383658
C	-2.610120	-0.674723	0.823462
C	-3.115820	0.066541	-0.255313
C	-3.370354	-1.702609	1.370156
C	-4.378435	-0.254544	-0.746411
C	-2.334154	1.187998	-0.877021
C	-4.629189	-2.010422	0.871883
C	-5.132561	-1.281939	-0.193821
H	1.209618	-1.032305	1.853396
H	0.575826	1.527282	0.550654
H	1.781730	1.282548	1.806806
H	4.040939	0.784841	1.349603
H	4.663329	0.508351	-0.273864
H	4.107519	-1.762258	-0.119583
H	3.418334	-1.532824	1.480508
H	3.526949	2.100807	-1.706327
H	0.688095	-2.384149	-1.366387
H	2.399505	-2.787943	-1.516568
H	1.517059	-3.231009	-0.061564
H	0.644923	2.925974	-1.077127
H	1.696708	3.636422	-2.289380
H	1.153262	1.977125	-2.474163
H	4.102885	3.080736	0.506826
H	2.424461	3.570784	0.737509
H	3.382816	4.281011	-0.554640
H	-1.142183	0.682548	1.595609
H	-1.116864	-0.913115	2.339161
H	-2.969703	-2.269185	2.202509
H	-4.781035	0.314303	-1.576106
H	-1.419040	0.833419	-1.352368
H	-2.924395	1.697473	-1.637148
H	-2.039142	1.933013	-0.135370
H	-5.207596	-2.811847	1.312506
H	-6.111755	-1.507681	-0.596201

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	C4	1.428555
O1	C3	1.431159
O2	C13	1.413873
O2	C5	1.410258
C3	C6	1.539595
C3	C9	1.521320
C3	C7	1.538318
C4	C10	1.506874
C4	C8	1.539662
C4	C5	1.538533
C5	H21	1.097442
C5	C6	1.542549
C6	H23	1.089462
C6	H22	1.092162
C7	C8	1.538667
C7	H24	1.089364
C7	H25	1.092049
C8	H26	1.090961
C8	H27	1.090286
C9	H28	1.096429
C9	C11	1.525820
C9	C12	1.525590
C10	H30	1.090690
C10	H31	1.090410
C10	H29	1.089283
C11	H33	1.091212
C11	H32	1.091763
C11	H34	1.089957
C12	H35	1.090656
C12	H36	1.092022
C12	H37	1.090827
C13	H38	1.097422
C13	H39	1.097705
C13	C14	1.500090
C14	C16	1.390460
C14	C15	1.403196
C15	C18	1.501728
C15	C17	1.392289
C16	H40	1.083670
C16	C19	1.388413
C17	H41	1.083544
C17	C20	1.389101
C18	H44	1.091845
C18	H42	1.090465
C18	H43	1.088918
C19	H45	1.082121
C19	C20	1.385567
C20	H46	1.082446

Solvation input


CPCM Dielectric	-0.02666317Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-852.11321479	Eh
Nuclear Repulsion	1656.39720587	Eh
Electronic Energy	-2508.51042066	Eh
One Electron Energy	-4447.69171574	Eh
Two Electron Energy	1939.18129508	Eh
Potential Energy	-1700.18356357	Eh
Kinetic Energy	848.07034878	Eh
Virial Ratio	2.00476714
Dispersion correction	-0.023705345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.75736	-12.17135	0.58600
y	10.36684	-9.81451	0.55233
z	-0.92849	2.36583	1.43734
μ [Debye]			4.18773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11321479	Eh
Final Single Point Energy	-852.13692014
CPCM Dielectric	-0.02666317	Eh
Nuclear Repulsion	1656.39720587	Eh
Dispersion correction	-0.023705345	Eh

Report data

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