cinmethylin_CONF82_water

Title:	cinmethylin_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375125
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_CONF82_water
O	2.204704	0.144435	-0.871891
O	-0.060328	-1.700837	-0.607337
C	1.790590	1.019106	0.182380
C	2.219514	-1.080065	-0.137666
C	0.776636	-1.155797	0.391338
C	0.501097	0.335034	0.682735
C	2.864947	0.763905	1.254632
C	3.124315	-0.740708	1.062921
C	1.649658	2.457135	-0.309976
C	2.694667	-2.233308	-0.982540
C	2.935604	2.986037	-0.944617
C	0.491796	2.652004	-1.288760
C	-1.288617	-2.218679	-0.136903
C	-2.273998	-1.168626	0.306551
C	-2.827187	-0.259148	-0.607932
C	-2.619624	-1.085126	1.650645
C	-3.709427	0.707462	-0.134155
C	-2.466811	-0.285106	-2.064119
C	-3.502505	-0.116896	2.110725
C	-4.046140	0.785963	1.211291
H	0.722254	-1.776432	1.293646
H	-0.371434	0.669858	0.126701
H	0.309176	0.534478	1.737119
H	2.507709	1.019606	2.251911
H	3.769187	1.344479	1.072848
H	4.167959	-0.937747	0.813427
H	2.882935	-1.340647	1.940912
H	1.441529	3.058504	0.582073
H	3.728898	-2.080443	-1.293532
H	2.659564	-3.157368	-0.404672
H	2.089873	-2.374816	-1.877235
H	2.818555	4.039578	-1.201909
H	3.797305	2.913502	-0.281674
H	3.177320	2.454422	-1.866447
H	-0.482350	2.456060	-0.841031
H	0.594454	2.009592	-2.165570
H	0.473665	3.683442	-1.643905
H	-1.112067	-2.918343	0.689718
H	-1.702539	-2.801349	-0.963678
H	-2.185234	-1.789953	2.350330
H	-4.143109	1.412886	-0.833345
H	-2.511345	-1.292131	-2.482188
H	-3.143396	0.342909	-2.642286
H	-1.453548	0.084946	-2.233991
H	-3.758163	-0.067606	3.161128
H	-4.733556	1.550053	1.550911

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	1.427833
O1	C3	1.431093
O2	C13	1.413564
O2	C5	1.412420
C3	C6	1.543082
C3	C7	1.539186
C3	C9	1.526500
C4	C5	1.538661
C4	C8	1.541180
C4	C10	1.506503
C5	C6	1.543830
C5	H21	1.096497
C6	H22	1.087470
C6	H23	1.090109
C7	H24	1.089756
C7	H25	1.089845
C7	C8	1.538793
C8	H27	1.090440
C8	H26	1.090992
C9	C11	1.528451
C9	H28	1.095771
C9	C12	1.528606
C10	H30	1.090436
C10	H29	1.090742
C10	H31	1.089165
C11	H33	1.089625
C11	H32	1.090802
C11	H34	1.091243
C12	H35	1.089870
C12	H37	1.091018
C12	H36	1.091800
C13	C14	1.506731
C13	H38	1.097270
C13	H39	1.092883
C14	C16	1.390330
C14	C15	1.403370
C15	C18	1.500342
C15	C17	1.391814
C16	C19	1.388748
C16	H40	1.083990
C17	H41	1.083776
C17	C20	1.389159
C18	H42	1.091267
C18	H43	1.089242
C18	H44	1.092015
C19	H45	1.082191
C19	C20	1.385523
C20	H46	1.082458

Solvation input


CPCM Dielectric	-0.02458501Eh
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	-852.10834424	Eh
Nuclear Repulsion	1702.84899182	Eh
Electronic Energy	-2554.95733607	Eh
One Electron Energy	-4540.69937872	Eh
Two Electron Energy	1985.74204265	Eh
Potential Energy	-1700.17536829	Eh
Kinetic Energy	848.06702404	Eh
Virial Ratio	2.00476533
Dispersion correction	-0.025476018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.01546	-9.29270	-0.27724
y	6.70699	-6.77222	-0.06523
z	-2.99888	4.43174	1.43286
μ [Debye]			3.71329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10834424	Eh
Final Single Point Energy	-852.13382026
CPCM Dielectric	-0.02458501	Eh
Nuclear Repulsion	1702.84899182	Eh
Dispersion correction	-0.025476018	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License