Resmethrin_RR_CONF623_water

Title:	Resmethrin_RR_CONF623_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445097
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_CONF623_water
O	1.295213	-1.423623	-1.230801
O	2.211304	-1.704673	0.788642
O	-2.020162	-2.585891	1.371552
C	1.457510	1.576359	-0.270913
C	2.284646	1.278199	-1.476688
C	2.426279	0.399849	-0.252769
C	1.834108	2.735120	0.619610
C	-0.031840	1.334957	-0.325147
C	3.420459	2.142392	-1.893963
C	1.973602	-1.000069	-0.169962
C	4.532671	1.701783	-2.487765
C	5.625183	2.640117	-2.899676
C	4.786734	0.257396	-2.790310
C	0.635576	-2.701754	-1.146818
C	-0.606334	-2.583316	-0.340052
C	-1.834455	-1.966952	-0.746949
C	-0.782686	-2.936520	0.954092
C	-2.654950	-1.989298	0.327533
C	-4.001291	-1.416044	0.580560
C	-3.893047	-0.111750	1.335973
C	-3.538777	1.054853	0.661834
C	-4.090870	-0.058986	2.711583
C	-3.386291	2.250552	1.348114
C	-3.937775	1.137313	3.402389
C	-3.584162	2.294854	2.723050
H	1.732339	0.825305	-2.295944
H	3.309767	0.569186	0.352922
H	2.912799	2.868990	0.700848
H	1.443459	2.583005	1.627489
H	1.408545	3.666132	0.239244
H	-0.543515	2.263072	-0.590220
H	-0.414747	1.016877	0.646763
H	-0.319983	0.588217	-1.062868
H	3.315643	3.209725	-1.719548
H	6.568833	2.376646	-2.414888
H	5.806005	2.583408	-3.976057
H	5.395065	3.675625	-2.649969
H	4.944902	0.112545	-3.862430
H	5.700910	-0.084648	-2.297585
H	3.974212	-0.398438	-2.482241
H	1.309128	-3.460558	-0.748898
H	0.410089	-2.959248	-2.179794
H	-2.065961	-1.550840	-1.715164
H	-0.150494	-3.433179	1.673270
H	-4.621074	-2.124085	1.135098
H	-4.484792	-1.251267	-0.383162
H	-3.374632	1.024826	-0.409517
H	-4.368865	-0.958358	3.248409
H	-3.111499	3.148442	0.809308
H	-4.094703	1.163919	4.473067
H	-3.464262	3.226751	3.260187

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	1.440761
O1	C10	1.328529
O2	C10	1.213215
O3	C17	1.352243
O3	C18	1.359726
C4	C5	1.492296
C4	C7	1.509167
C4	C6	1.524145
C4	C8	1.509761
C5	C9	1.486950
C5	H26	1.086893
C5	C6	1.513121
C6	H27	1.084476
C6	C10	1.473616
C7	H28	1.089998
C7	H30	1.092046
C7	H29	1.091589
C8	H32	1.091971
C8	H33	1.088522
C8	H31	1.092462
C9	H34	1.086557
C9	C11	1.335572
C11	C12	1.497906
C11	C13	1.497443
C12	H36	1.092936
C12	H35	1.093120
C12	H37	1.089764
C13	H38	1.093362
C13	H39	1.093385
C13	H40	1.088677
C14	H42	1.088204
C14	H41	1.089861
C14	C15	1.485678
C15	C17	1.353020
C15	C16	1.433091
C16	H43	1.078974
C16	C18	1.352118
C17	H44	1.078682
C18	C19	1.485017
C19	H46	1.090727
C19	C20	1.511141
C19	H45	1.092230
C20	C22	1.390763
C20	C21	1.393174
C21	H47	1.084268
C21	C23	1.387057
C22	C24	1.389886
C22	H48	1.083667
C23	H49	1.082603
C23	C25	1.389807
C24	C25	1.387964
C24	H50	1.082444
C25	H51	1.082277

Solvation input


CPCM Dielectric	-0.03113354Eh
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	-1079.73747220	Eh
Nuclear Repulsion	2169.67299299	Eh
Electronic Energy	-3249.41046519	Eh
One Electron Energy	-5778.66657842	Eh
Two Electron Energy	2529.25611323	Eh
Potential Energy	-2154.59602888	Eh
Kinetic Energy	1074.85855668	Eh
Virial Ratio	2.00453912
Dispersion correction	-0.026603440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.12349	-16.66087	-0.53738
y	17.44650	-16.76458	0.68191
z	-10.13364	8.75738	-1.37626
μ [Debye]			4.13609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7374722	Eh
Final Single Point Energy	-1079.76407564
CPCM Dielectric	-0.03113354	Eh
Nuclear Repulsion	2169.67299299	Eh
Dispersion correction	-0.026603440	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License