cinmethylin_CONF77_water

Title:	cinmethylin_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375129
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_CONF77_water
O	2.650290	-0.321352	-0.199754
O	-0.174492	-1.074527	-0.811668
C	2.409905	1.087970	-0.274461
C	1.634788	-0.656416	0.746861
C	0.362023	-0.110655	0.073828
C	0.917765	1.129499	-0.655315
C	2.524013	1.521131	1.198544
C	1.957966	0.284959	1.920414
C	3.345689	1.753057	-1.272600
C	1.646164	-2.123367	1.089061
C	3.042640	3.244596	-1.376413
C	4.821015	1.529838	-0.956269
C	-1.455240	-0.738138	-1.290040
C	-2.557465	-0.937696	-0.274380
C	-3.784410	-0.278571	-0.434867
C	-2.379718	-1.795729	0.806564
C	-4.789005	-0.489803	0.506305
C	-4.030477	0.638725	-1.597219
C	-3.388911	-1.992806	1.739027
C	-4.599088	-1.333785	1.591261
H	-0.384607	0.155221	0.829461
H	0.798434	1.025876	-1.737466
H	0.430531	2.056527	-0.355649
H	1.961106	2.431919	1.401052
H	3.559744	1.706273	1.485453
H	2.703721	-0.173453	2.571778
H	1.080431	0.498608	2.531059
H	3.137404	1.302172	-2.250172
H	2.587407	-2.397263	1.567617
H	0.843322	-2.347832	1.792114
H	1.513024	-2.758576	0.214213
H	3.684087	3.712666	-2.124519
H	2.009740	3.436050	-1.670067
H	3.220790	3.757176	-0.428802
H	5.111917	2.004234	-0.017548
H	5.441055	1.966083	-1.741047
H	5.078712	0.472698	-0.890789
H	-1.640498	-1.375793	-2.159825
H	-1.470569	0.293648	-1.662439
H	-1.439729	-2.317509	0.934102
H	-5.736950	0.021413	0.386051
H	-5.048404	1.025417	-1.578957
H	-3.354006	1.496364	-1.588921
H	-3.887264	0.133101	-2.554042
H	-3.226064	-2.659304	2.576136
H	-5.393058	-1.475447	2.313096

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	1.428143
O1	C3	1.431627
O2	C13	1.407946
O2	C5	1.414567
C3	C6	1.540538
C3	C7	1.539608
C3	C9	1.521287
C4	C8	1.538784
C4	C10	1.506378
C4	C5	1.539727
C5	C6	1.542232
C5	H21	1.095047
C6	H23	1.089301
C6	H22	1.093631
C7	H25	1.090565
C7	H24	1.089683
C7	C8	1.539359
C8	H26	1.091131
C8	H27	1.090230
C9	C12	1.525280
C9	C11	1.525551
C9	H28	1.096507
C10	H29	1.090859
C10	H31	1.089301
C10	H30	1.090515
C11	H33	1.090766
C11	H32	1.090966
C11	H34	1.091990
C12	H35	1.091271
C12	H36	1.091163
C12	H37	1.090064
C13	H38	1.094281
C13	C14	1.512048
C13	H39	1.097041
C14	C16	1.391494
C14	C15	1.401997
C15	C17	1.392708
C15	C18	1.501014
C16	H40	1.082636
C16	C19	1.388091
C17	H41	1.083699
C17	C20	1.387625
C18	H42	1.089054
C18	H43	1.092349
C18	H44	1.091639
C19	H45	1.082354
C19	C20	1.385883
C20	H46	1.082360

Solvation input


CPCM Dielectric	-0.02490807Eh
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	-852.11162636	Eh
Nuclear Repulsion	1647.33852844	Eh
Electronic Energy	-2499.45015480	Eh
One Electron Energy	-4429.09169692	Eh
Two Electron Energy	1929.64154212	Eh
Potential Energy	-1700.17017975	Eh
Kinetic Energy	848.05855339	Eh
Virial Ratio	2.00477924
Dispersion correction	-0.023177823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.95725	-11.81839	-0.86114
y	11.35692	-9.97422	1.38271
z	-2.05241	2.39344	0.34102
μ [Debye]			4.23019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11162636	Eh
Final Single Point Energy	-852.13480419
CPCM Dielectric	-0.02490807	Eh
Nuclear Repulsion	1647.33852844	Eh
Dispersion correction	-0.023177823	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License