Resmethrin_RS_CONF1_water

Title:	Resmethrin_RS_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404789
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_RS_CONF1_water
O	2.078526	1.880488	-1.014855
O	2.654400	1.214559	1.039789
O	-1.677559	1.798702	1.244573
C	4.174377	-1.129787	-0.294780
C	2.746059	-1.541796	-0.384255
C	3.177985	-0.144848	-0.867025
C	4.839609	-0.916399	1.043178
C	5.119212	-1.715756	-1.319345
C	1.876219	-1.712093	0.803216
C	2.644541	1.025710	-0.155963
C	0.542836	-1.646627	0.748008
C	-0.308319	-1.856340	1.960451
C	-0.181581	-1.345055	-0.533610
C	1.338492	2.986176	-0.467660
C	-0.012116	2.555498	-0.013400
C	-1.195308	2.445062	-0.815985
C	-0.371553	2.144119	1.225814
C	-2.176430	1.986491	-0.004737
C	-3.600318	1.625634	-0.235233
C	-3.791411	0.129187	-0.309859
C	-3.919457	-0.632098	0.849037
C	-3.788627	-0.518925	-1.541718
C	-4.034506	-2.014087	0.778038
C	-3.908971	-1.899997	-1.616196
C	-4.026838	-2.652599	-0.455343
H	2.498457	-2.190495	-1.221346
H	3.204434	-0.029507	-1.944187
H	5.650062	-0.190822	0.956239
H	4.171400	-0.573641	1.826923
H	5.280601	-1.857659	1.377036
H	5.971459	-1.054732	-1.486699
H	5.506474	-2.676581	-0.975416
H	4.629434	-1.879458	-2.280129
H	2.351962	-1.923002	1.755834
H	-1.004091	-2.686517	1.813061
H	-0.922919	-0.973713	2.158970
H	0.284730	-2.063893	2.850975
H	0.051132	-2.075711	-1.311926
H	0.093830	-0.366748	-0.933652
H	-1.262192	-1.351086	-0.396250
H	1.257061	3.695928	-1.288716
H	1.899533	3.466359	0.334162
H	-1.295522	2.685031	-1.863151
H	0.161294	2.063035	2.159784
H	-3.917006	2.088384	-1.170510
H	-4.224301	2.046775	0.557131
H	-3.932128	-0.143049	1.815891
H	-3.691783	0.062425	-2.451121
H	-4.131421	-2.592318	1.687921
H	-3.908603	-2.388926	-2.581903
H	-4.117038	-3.729606	-0.511340

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	C10	1.337428
O1	C14	1.438617
O2	C10	1.210613
O3	C18	1.358276
O3	C17	1.351043
C4	C7	1.509371
C4	C8	1.511888
C4	C5	1.489245
C4	C6	1.513396
C5	H26	1.087584
C5	C9	1.481793
C5	C6	1.539835
C6	C10	1.469822
C6	H27	1.083643
C7	H28	1.091263
C7	H29	1.085469
C7	H30	1.091744
C8	H31	1.091460
C8	H32	1.091533
C8	H33	1.090773
C9	H34	1.085493
C9	C11	1.336130
C11	C13	1.502754
C11	C12	1.496149
C12	H35	1.093168
C12	H36	1.093697
C12	H37	1.089871
C13	H38	1.092607
C13	H40	1.089323
C13	H39	1.092231
C14	H41	1.088353
C14	H42	1.090074
C14	C15	1.488616
C15	C17	1.354282
C15	C16	1.433974
C16	H43	1.078974
C16	C18	1.353149
C17	H44	1.078332
C18	C19	1.486877
C19	C20	1.510443
C19	H45	1.090492
C19	H46	1.092957
C20	C22	1.391953
C20	C21	1.392476
C21	C23	1.388586
C21	H47	1.083576
C22	H48	1.083679
C22	C24	1.388305
C23	H49	1.082419
C23	C25	1.388879
C24	H50	1.082424
C24	C25	1.388482
C25	H51	1.082227

Solvation input


CPCM Dielectric	-0.02943335Eh
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	-1079.73719368	Eh
Nuclear Repulsion	2249.39247715	Eh
Electronic Energy	-3329.12967083	Eh
One Electron Energy	-5938.84206319	Eh
Two Electron Energy	2609.71239236	Eh
Potential Energy	-2154.59028057	Eh
Kinetic Energy	1074.85308689	Eh
Virial Ratio	2.00454398
Dispersion correction	-0.030258347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.90446	-10.41364	-0.50918
y	-14.06231	13.94502	-0.11728
z	-1.02511	-0.26642	-1.29152
μ [Debye]			3.54127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73719368	Eh
Final Single Point Energy	-1079.76745203
CPCM Dielectric	-0.02943335	Eh
Nuclear Repulsion	2249.39247715	Eh
Dispersion correction	-0.030258347	Eh

Report data

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