cinmethylin_CONF123_water

Title:	cinmethylin_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375166
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_CONF123_water
O	2.401400	0.180086	-0.808229
O	-0.538979	0.143374	-1.100619
C	2.399133	1.048549	0.329156
C	1.519661	-0.825665	-0.308226
C	0.263562	-0.014400	0.050713
C	0.890842	1.309280	0.531884
C	2.833045	0.101422	1.465325
C	2.187540	-1.222085	1.020114
C	3.279700	2.274354	0.100697
C	1.338163	-1.954899	-1.288550
C	4.729870	1.907851	-0.213831
C	2.752023	3.202751	-0.992683
C	-1.800172	0.735585	-0.855893
C	-2.709892	-0.130484	-0.024220
C	-3.197200	-1.352186	-0.513152
C	-3.052713	0.278657	1.260485
C	-4.018508	-2.118307	0.309972
C	-2.856697	-1.848316	-1.888122
C	-3.868527	-0.496818	2.072865
C	-4.352739	-1.702952	1.592073
H	-0.304842	-0.517888	0.839746
H	0.536851	2.136378	-0.084870
H	0.650779	1.549874	1.567351
H	2.481474	0.451698	2.435604
H	3.916537	0.006704	1.526491
H	2.939047	-1.993678	0.845847
H	1.470818	-1.622966	1.737379
H	3.269987	2.826854	1.046972
H	0.964154	-1.617445	-2.254368
H	2.283177	-2.474010	-1.454365
H	0.631048	-2.683173	-0.889622
H	5.187768	1.282044	0.551569
H	4.814507	1.384563	-1.167719
H	5.334581	2.812531	-0.288255
H	3.444378	4.031986	-1.144496
H	1.784664	3.639671	-0.747529
H	2.652790	2.684196	-1.947971
H	-2.238346	0.920466	-1.839442
H	-1.688029	1.713575	-0.371808
H	-2.668628	1.221926	1.631748
H	-4.406268	-3.059224	-0.062361
H	-2.992781	-1.076612	-2.647709
H	-1.819492	-2.180143	-1.954492
H	-3.486163	-2.694222	-2.161331
H	-4.119742	-0.161674	3.070722
H	-4.990414	-2.321979	2.210070

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	C3	1.431041
O1	C4	1.427936
O2	C13	1.414642
O2	C5	1.412278
C3	C6	1.544028
C3	C9	1.526496
C3	C7	1.541496
C4	C10	1.506369
C4	C8	1.538733
C4	C5	1.537782
C5	C6	1.541796
C5	H21	1.095060
C6	H23	1.089820
C6	H22	1.090773
C7	H24	1.089833
C7	H25	1.089343
C7	C8	1.538363
C8	H26	1.091095
C8	H27	1.090351
C9	C11	1.528478
C9	H28	1.095804
C9	C12	1.528347
C10	H29	1.089294
C10	H30	1.090881
C10	H31	1.090660
C11	H34	1.090715
C11	H32	1.089561
C11	H33	1.091282
C12	H35	1.090886
C12	H36	1.089396
C12	H37	1.091477
C13	C14	1.506435
C13	H39	1.096986
C13	H38	1.092495
C14	C16	1.391183
C14	C15	1.403239
C15	C17	1.392487
C15	C18	1.500876
C16	C19	1.388119
C16	H40	1.084027
C17	C20	1.388529
C17	H41	1.083658
C18	H43	1.091013
C18	H42	1.091338
C18	H44	1.089233
C19	H45	1.082196
C19	C20	1.385778
C20	H46	1.082471

Solvation input


CPCM Dielectric	-0.02482146Eh
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	-852.10987682	Eh
Nuclear Repulsion	1665.04914654	Eh
Electronic Energy	-2517.15902336	Eh
One Electron Energy	-4464.89024970	Eh
Two Electron Energy	1947.73122634	Eh
Potential Energy	-1700.17545799	Eh
Kinetic Energy	848.06558117	Eh
Virial Ratio	2.00476885
Dispersion correction	-0.023876183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.87092	-13.39035	-0.51943
y	4.02158	-3.91603	0.10555
z	-1.45903	2.81521	1.35618
μ [Debye]			3.70107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10987682	Eh
Final Single Point Energy	-852.133753
CPCM Dielectric	-0.02482146	Eh
Nuclear Repulsion	1665.04914654	Eh
Dispersion correction	-0.023876183	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License