Resmethrin_RS_CONF7_water

Title:	Resmethrin_RS_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404765
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_CONF7_water
O	2.314632	1.370947	0.231306
O	2.080652	1.558440	-1.980507
O	-1.876271	1.983787	1.426884
C	4.115290	-1.029289	-0.227771
C	2.729695	-1.570669	-0.198778
C	3.070931	-0.400910	-1.133927
C	4.695059	-0.303583	0.961330
C	5.155949	-1.842942	-0.963501
C	1.828731	-1.430812	0.969548
C	2.451839	0.928838	-1.009366
C	0.500585	-1.551507	0.897856
C	-0.363083	-1.452644	2.115923
C	-0.211172	-1.759622	-0.408282
C	1.595231	2.594823	0.465911
C	0.131708	2.346887	0.551435
C	-0.814513	2.155113	-0.509675
C	-0.576282	2.226734	1.698786
C	-2.014577	1.935460	0.076687
C	-3.362751	1.616869	-0.464336
C	-3.630350	0.129437	-0.490224
C	-3.573729	-0.574180	-1.689419
C	-3.911623	-0.567676	0.682979
C	-3.796439	-1.944975	-1.719915
C	-4.126807	-1.938799	0.656786
C	-4.070400	-2.632390	-0.545841
H	2.580114	-2.487626	-0.764244
H	3.160919	-0.678332	-2.177650
H	3.961866	0.195568	1.587387
H	5.224376	-1.019926	1.592559
H	5.422256	0.443123	0.637931
H	5.597140	-2.588153	-0.298827
H	4.731389	-2.370603	-1.818269
H	5.962884	-1.206153	-1.331087
H	2.285318	-1.253355	1.938423
H	-1.103354	-0.655765	2.010867
H	0.216570	-1.259549	3.018505
H	-0.930952	-2.374707	2.266955
H	0.282481	-2.504970	-1.034620
H	-0.247356	-0.833991	-0.990193
H	-1.240002	-2.085771	-0.255831
H	1.840576	3.335765	-0.294466
H	1.971655	2.957321	1.420747
H	-0.626454	2.180845	-1.570895
H	-0.298487	2.303138	2.738624
H	-3.426674	2.017212	-1.476554
H	-4.127714	2.126122	0.127278
H	-3.358473	-0.044213	-2.609772
H	-3.968758	-0.036386	1.625623
H	-3.754894	-2.475502	-2.662526
H	-4.343804	-2.465716	1.577150
H	-4.241278	-3.700837	-0.566941

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	1.438906
O1	C10	1.324218
O2	C10	1.215440
O3	C18	1.358122
O3	C17	1.350158
C4	C5	1.487887
C4	C8	1.512052
C4	C6	1.518771
C4	C7	1.508888
C5	C9	1.481986
C5	H26	1.087629
C5	C6	1.535995
C6	C10	1.472080
C6	H27	1.083706
C7	H29	1.091684
C7	H28	1.085666
C7	H30	1.091317
C8	H33	1.091679
C8	H31	1.091687
C8	H32	1.090553
C9	H34	1.085671
C9	C11	1.335544
C11	C13	1.501967
C11	C12	1.496457
C12	H35	1.092728
C12	H37	1.093383
C12	H36	1.089925
C13	H38	1.091575
C13	H40	1.090003
C13	H39	1.093948
C14	H42	1.088491
C14	C15	1.486838
C14	H41	1.089662
C15	C17	1.353551
C15	C16	1.434596
C16	C18	1.353596
C16	H43	1.078061
C17	H44	1.079014
C18	C19	1.487205
C19	H45	1.090388
C19	C20	1.511533
C19	H46	1.092938
C20	C22	1.393372
C20	C21	1.391528
C21	C23	1.389104
C21	H47	1.083628
C22	H48	1.083564
C22	C24	1.388153
C23	H49	1.082451
C23	C25	1.387820
C24	H50	1.082497
C24	C25	1.389447
C25	H51	1.082231

Solvation input


CPCM Dielectric	-0.03026562Eh
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	-1079.73501852	Eh
Nuclear Repulsion	2260.34911400	Eh
Electronic Energy	-3340.08413253	Eh
One Electron Energy	-5960.35784458	Eh
Two Electron Energy	2620.27371206	Eh
Potential Energy	-2154.59120331	Eh
Kinetic Energy	1074.85618479	Eh
Virial Ratio	2.00453906
Dispersion correction	-0.030800256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.76158	-10.76163	-0.00005
y	-13.74273	13.21766	-0.52508
z	2.94175	-1.97827	0.96348
μ [Debye]			2.78903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73501852	Eh
Final Single Point Energy	-1079.76581878
CPCM Dielectric	-0.03026562	Eh
Nuclear Repulsion	2260.349114	Eh
Dispersion correction	-0.030800256	Eh

Report data

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