Resmethrin_RR_CONF1104_water

Title:	Resmethrin_RR_CONF1104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445202
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF1104_water
O	1.033439	-1.223002	0.063079
O	2.767933	-0.824194	1.414403
O	-2.681448	-3.523945	-0.190283
C	4.088757	0.204750	-1.234436
C	3.579739	1.386618	-0.469031
C	2.650461	0.225965	-0.736819
C	4.255401	0.322823	-2.728817
C	5.129760	-0.674530	-0.588518
C	3.314845	2.694698	-1.118436
C	2.192689	-0.639244	0.364222
C	4.159295	3.729503	-1.106154
C	3.812427	5.026519	-1.770960
C	5.501113	3.693729	-0.440802
C	0.470712	-2.130770	1.027714
C	-0.913922	-2.441708	0.599899
C	-2.060985	-1.586408	0.686122
C	-1.354548	-3.599661	0.059856
C	-3.106272	-2.292097	0.194603
C	-4.553015	-1.990659	0.013530
C	-4.894038	-0.634244	0.564607
C	-4.707909	0.509898	-0.206069
C	-5.360017	-0.497471	1.868754
C	-4.980042	1.766886	0.316480
C	-5.636610	0.757990	2.393744
C	-5.444333	1.894107	1.619402
H	3.946832	1.437967	0.552248
H	1.909791	0.382387	-1.513683
H	3.459780	0.903287	-3.194681
H	4.259482	-0.665736	-3.191735
H	5.204557	0.805175	-2.971338
H	5.038103	-1.711072	-0.918982
H	5.089404	-0.660261	0.498016
H	6.122953	-0.326020	-0.879011
H	2.367683	2.804606	-1.638690
H	3.831900	5.851498	-1.054110
H	4.541478	5.275389	-2.546104
H	2.824395	5.002143	-2.230040
H	5.770317	2.707696	-0.065456
H	6.281288	4.009099	-1.137824
H	5.538454	4.394193	0.397900
H	0.471127	-1.670141	2.016839
H	1.077101	-3.037503	1.073084
H	-2.088882	-0.580167	1.073364
H	-0.861474	-4.527398	-0.186428
H	-5.150144	-2.758156	0.513882
H	-4.810010	-2.042683	-1.048757
H	-4.347873	0.416367	-1.223957
H	-5.509992	-1.380864	2.478170
H	-4.830437	2.647561	-0.294660
H	-6.001158	0.848150	3.408888
H	-5.657217	2.873462	2.027889

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	C14	1.439175
O1	C10	1.332412
O2	C10	1.211607
O3	C17	1.352393
O3	C18	1.358699
C4	C5	1.497250
C4	C7	1.508273
C4	C8	1.507989
C4	C6	1.522093
C5	H26	1.086464
C5	C9	1.484240
C5	C6	1.510756
C6	H27	1.084702
C6	C10	1.473239
C7	H29	1.091585
C7	H28	1.089486
C7	H30	1.091960
C8	H33	1.091915
C8	H32	1.087377
C8	H31	1.091800
C9	C11	1.335690
C9	H34	1.086214
C11	C13	1.498148
C11	C12	1.498177
C12	H36	1.092840
C12	H37	1.089750
C12	H35	1.093089
C13	H40	1.093373
C13	H38	1.088860
C13	H39	1.092690
C14	H41	1.091122
C14	H42	1.091756
C14	C15	1.482201
C15	C16	1.433432
C15	C17	1.351537
C16	C18	1.353593
C16	H43	1.078543
C17	H44	1.079108
C18	C19	1.488865
C19	H45	1.093603
C19	H46	1.094169
C19	C20	1.503278
C20	C21	1.391994
C20	C22	1.391633
C21	H47	1.083730
C21	C23	1.388212
C22	H48	1.083634
C22	C24	1.388633
C23	H49	1.082341
C23	C25	1.389013
C24	C25	1.388286
C24	H50	1.082378
C25	H51	1.082274

Solvation input


CPCM Dielectric	-0.02979512Eh
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	-1079.74075572	Eh
Nuclear Repulsion	2023.10911263	Eh
Electronic Energy	-3102.84986835	Eh
One Electron Energy	-5485.26628947	Eh
Two Electron Energy	2382.41642112	Eh
Potential Energy	-2154.59304660	Eh
Kinetic Energy	1074.85229088	Eh
Virial Ratio	2.00454803
Dispersion correction	-0.021715065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.71159	-27.00600	-0.29440
y	19.55932	-19.18224	0.37708
z	-9.57026	8.69004	-0.88022
μ [Debye]			2.54644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74075572	Eh
Final Single Point Energy	-1079.76247079
CPCM Dielectric	-0.02979512	Eh
Nuclear Repulsion	2023.10911263	Eh
Dispersion correction	-0.021715065	Eh

Report data

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