cinmethylin_CONF54_water

Title:	cinmethylin_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375134
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_CONF54_water
O	2.073920	0.110308	-1.024573
O	0.049258	-1.793494	-0.108934
C	2.027962	0.941453	0.140002
C	2.340451	-1.136509	-0.380992
C	1.151985	-1.249735	0.588801
C	0.976841	0.224475	1.011240
C	3.404729	0.673991	0.770430
C	3.591289	-0.820799	0.460591
C	1.755328	2.393479	-0.223632
C	2.518021	-2.253353	-1.376792
C	0.486100	2.591995	-1.045649
C	1.709877	3.255093	1.034397
C	-1.168702	-1.812067	0.596818
C	-2.184253	-0.841813	0.044528
C	-3.382160	-0.633993	0.743857
C	-1.965069	-0.170626	-1.152786
C	-4.316058	0.258971	0.227581
C	-3.654430	-1.353642	2.031609
C	-2.908856	0.714942	-1.657673
C	-4.087282	0.935475	-0.963524
H	1.393360	-1.894295	1.441995
H	-0.031903	0.583784	0.801977
H	1.155976	0.372139	2.075813
H	3.426705	0.898178	1.836181
H	4.171865	1.283759	0.288103
H	4.494605	-1.001294	-0.123785
H	3.652592	-1.445334	1.352449
H	2.604825	2.731024	-0.829136
H	3.387924	-2.065552	-2.007417
H	2.690085	-3.194830	-0.854230
H	1.651408	-2.381121	-2.024020
H	0.487322	2.009487	-1.966942
H	-0.409715	2.327384	-0.481358
H	0.387780	3.641422	-1.328543
H	0.873702	2.975741	1.678918
H	1.580802	4.305948	0.771489
H	2.625193	3.177189	1.622263
H	-1.009606	-1.617305	1.664139
H	-1.578083	-2.827988	0.538909
H	-1.041703	-0.321295	-1.695919
H	-5.238265	0.428154	0.771055
H	-2.929053	-1.089376	2.804630
H	-4.644674	-1.111107	2.414277
H	-3.603090	-2.437764	1.910109
H	-2.715412	1.233337	-2.588101
H	-4.827505	1.627467	-1.344036

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	1.428211
O1	C3	1.431485
O2	C13	1.407785
O2	C5	1.413688
C3	C6	1.542066
C3	C9	1.521492
C3	C7	1.537681
C4	C8	1.540302
C4	C5	1.538106
C4	C10	1.506814
C5	C6	1.543511
C5	H21	1.096202
C6	H23	1.089592
C6	H22	1.091081
C7	H25	1.092224
C7	H24	1.089297
C7	C8	1.537921
C8	H26	1.090896
C8	H27	1.090510
C9	H28	1.096457
C9	C12	1.525477
C9	C11	1.525143
C10	H29	1.090728
C10	H30	1.090438
C10	H31	1.089150
C11	H33	1.091296
C11	H34	1.091326
C11	H32	1.089999
C12	H35	1.092078
C12	H36	1.090907
C12	H37	1.090623
C13	C14	1.509225
C13	H39	1.096833
C13	H38	1.096548
C14	C16	1.389998
C14	C15	1.402580
C15	C18	1.500110
C15	C17	1.391435
C16	C19	1.389200
C16	H40	1.081804
C17	C20	1.388786
C17	H41	1.083722
C18	H44	1.092117
C18	H43	1.088963
C18	H42	1.092506
C19	H45	1.082520
C19	C20	1.385339
C20	H46	1.082392

Solvation input


CPCM Dielectric	-0.02455620Eh
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	-852.10987278	Eh
Nuclear Repulsion	1690.99141074	Eh
Electronic Energy	-2543.10128352	Eh
One Electron Energy	-4516.87024071	Eh
Two Electron Energy	1973.76895719	Eh
Potential Energy	-1700.17261534	Eh
Kinetic Energy	848.06274256	Eh
Virial Ratio	2.00477221
Dispersion correction	-0.025044500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.52973	-6.28958	0.24015
y	5.80307	-5.86495	-0.06187
z	6.39906	-4.50824	1.89081
μ [Debye]			4.84723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10987278	Eh
Final Single Point Energy	-852.13491728
CPCM Dielectric	-0.0245562	Eh
Nuclear Repulsion	1690.99141074	Eh
Dispersion correction	-0.025044500	Eh

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