Resmethrin_RR_CONF94_water

Title:	Resmethrin_RR_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404923
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_CONF94_water
O	1.726407	-2.196023	0.029111
O	1.153880	-1.259395	-1.922130
O	-2.300600	-2.752335	1.501126
C	1.788082	1.290805	-0.135882
C	2.805182	1.130124	-1.229273
C	2.485444	-0.046032	-0.344414
C	2.166948	2.044319	1.114185
C	0.334961	1.452665	-0.509205
C	4.154356	1.739254	-1.140503
C	1.724653	-1.200536	-0.855560
C	4.579965	2.791408	-1.844914
C	5.973189	3.319514	-1.684242
C	3.734171	3.535164	-2.831393
C	0.875152	-3.333941	-0.209042
C	-0.520059	-3.025808	0.201762
C	-1.551713	-2.371742	-0.548981
C	-1.039233	-3.230507	1.434859
C	-2.606636	-2.228298	0.285169
C	-3.918801	-1.547889	0.145711
C	-3.898856	-0.205245	0.837890
C	-4.371993	-0.062604	2.137942
C	-3.347326	0.901442	0.197623
C	-4.299837	1.164628	2.785100
C	-3.275569	2.128542	0.840384
C	-3.752667	2.263549	2.138200
H	2.377027	1.078015	-2.225711
H	3.217873	-0.293127	0.416900
H	1.530254	1.748055	1.949460
H	2.035981	3.117777	0.964562
H	3.201345	1.874384	1.410115
H	0.091071	1.030135	-1.481625
H	0.081831	2.513900	-0.544178
H	-0.314016	0.986457	0.234843
H	4.844286	1.284184	-0.435498
H	5.961256	4.360537	-1.352085
H	6.551599	2.742262	-0.963528
H	6.510058	3.306531	-2.636061
H	3.664464	4.589217	-2.552219
H	4.185561	3.512167	-3.826120
H	2.720455	3.148474	-2.913287
H	1.292548	-4.125049	0.410959
H	0.937514	-3.652160	-1.249504
H	-1.513011	-2.050591	-1.577016
H	-0.642108	-3.691245	2.325940
H	-4.718343	-2.171112	0.552381
H	-4.120915	-1.419333	-0.918087
H	-4.803576	-0.915230	2.648256
H	-2.968196	0.800756	-0.812891
H	-4.673049	1.261572	3.796282
H	-2.846359	2.979757	0.327826
H	-3.698300	3.219929	2.641454

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	1.440906
O1	C10	1.331781
O2	C10	1.211123
O3	C17	1.350587
O3	C18	1.358979
C4	C6	1.522147
C4	C5	1.501937
C4	C7	1.507976
C4	C8	1.509016
C5	H26	1.085781
C5	C9	1.482967
C5	C6	1.506171
C6	H27	1.084946
C6	C10	1.474094
C7	H28	1.091254
C7	H30	1.089234
C7	H29	1.091720
C8	H32	1.091567
C8	H31	1.087941
C8	H33	1.091846
C9	H34	1.086335
C9	C11	1.335802
C11	C12	1.498594
C11	C13	1.497225
C12	H35	1.092794
C12	H36	1.089590
C12	H37	1.092866
C13	H39	1.092595
C13	H38	1.092623
C13	H40	1.088051
C14	H41	1.088335
C14	H42	1.089823
C14	C15	1.486714
C15	C16	1.433781
C15	C17	1.353503
C16	H43	1.077725
C16	C18	1.352496
C17	H44	1.078894
C18	C19	1.484649
C19	H45	1.092270
C19	H46	1.090432
C19	C20	1.510696
C20	C21	1.390806
C20	C22	1.392438
C21	C23	1.389287
C21	H47	1.083354
C22	H48	1.083981
C22	C24	1.387107
C23	C25	1.387625
C23	H49	1.082208
C24	H50	1.082360
C24	C25	1.389308
C25	H51	1.082074

Solvation input


CPCM Dielectric	-0.02966741Eh
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	-1079.73986495	Eh
Nuclear Repulsion	2142.20014735	Eh
Electronic Energy	-3221.94001230	Eh
One Electron Energy	-5723.95592818	Eh
Two Electron Energy	2502.01591587	Eh
Potential Energy	-2154.61756976	Eh
Kinetic Energy	1074.87770481	Eh
Virial Ratio	2.00452345
Dispersion correction	-0.025083414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.39974	-17.19399	0.20575
y	23.27396	-22.88991	0.38404
z	-5.26117	5.94366	0.68250
μ [Debye]			2.05811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73986495	Eh
Final Single Point Energy	-1079.76494837
CPCM Dielectric	-0.02966741	Eh
Nuclear Repulsion	2142.20014735	Eh
Dispersion correction	-0.025083414	Eh

Report data

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