Resmethrin_RR_CONF803_water

Title:	Resmethrin_RR_CONF803_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409083
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_CONF803_water
O	1.341210	-1.501209	-1.202055
O	0.620627	0.600698	-1.472813
O	-1.716675	-1.588604	1.683633
C	3.199120	1.180516	0.282174
C	3.445792	1.543713	-1.140830
C	2.885243	0.173303	-0.817563
C	4.365590	0.809938	1.164826
C	2.084904	1.870220	1.030153
C	4.812891	1.659627	-1.711962
C	1.508140	-0.173811	-1.195362
C	5.140519	1.346512	-2.968254
C	6.542206	1.500482	-3.472690
C	4.158966	0.818946	-3.968859
C	0.047881	-2.015608	-1.509017
C	-0.880316	-1.906178	-0.349909
C	-2.284374	-2.186133	-0.371195
C	-0.591677	-1.552675	0.922647
C	-2.739609	-1.979229	0.886676
C	-4.092387	-2.046390	1.493266
C	-4.592228	-0.681225	1.903273
C	-4.849650	0.288343	0.935895
C	-4.784623	-0.361044	3.242111
C	-5.294312	1.549704	1.300494
C	-5.229484	0.903087	3.611242
C	-5.486004	1.861391	2.641776
H	2.709214	2.225788	-1.559707
H	3.584163	-0.652766	-0.879897
H	4.831725	1.703394	1.585077
H	5.134004	0.251441	0.630479
H	4.027924	0.191458	1.998344
H	1.296738	2.243741	0.379688
H	2.489223	2.727894	1.571315
H	1.630782	1.203409	1.765913
H	5.587383	2.045633	-1.054777
H	7.219982	1.865078	-2.701224
H	6.929618	0.547426	-3.841558
H	6.582183	2.195589	-4.315121
H	4.450537	-0.179157	-4.305994
H	3.141227	0.759442	-3.587442
H	4.144585	1.450613	-4.860553
H	0.213715	-3.061419	-1.770113
H	-0.370993	-1.526635	-2.391380
H	-2.874890	-2.494797	-1.219733
H	0.317333	-1.259187	1.424499
H	-4.087375	-2.713780	2.358845
H	-4.765403	-2.489647	0.757194
H	-4.698222	0.052787	-0.111417
H	-4.586596	-1.105728	4.003819
H	-5.492382	2.291509	0.537600
H	-5.374984	1.137309	4.657924
H	-5.832896	2.846060	2.926848

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	1.337870
O1	C14	1.425318
O2	C10	1.210175
O3	C18	1.354298
O3	C17	1.358680
C4	C6	1.523948
C4	C7	1.508991
C4	C5	1.489194
C4	C8	1.508854
C5	H26	1.087764
C5	C9	1.486132
C5	C6	1.515500
C6	H27	1.083866
C6	C10	1.469569
C7	H30	1.091461
C7	H29	1.089911
C7	H28	1.091859
C8	H31	1.088039
C8	H33	1.091882
C8	H32	1.091758
C9	C11	1.335534
C9	H34	1.086614
C11	C12	1.497628
C11	C13	1.497659
C12	H37	1.092914
C12	H35	1.089711
C12	H36	1.092917
C13	H38	1.093107
C13	H39	1.088491
C13	H40	1.092853
C14	H42	1.092298
C14	H41	1.090593
C14	C15	1.488978
C15	C16	1.431854
C15	C17	1.351916
C16	H43	1.078888
C16	C18	1.353620
C17	H44	1.079023
C18	C19	1.484072
C19	H46	1.091435
C19	H45	1.093006
C19	C20	1.510504
C20	C21	1.393610
C20	C22	1.389971
C21	H47	1.084103
C21	C23	1.386250
C22	C24	1.390031
C22	H48	1.083498
C23	C25	1.390299
C23	H49	1.082365
C24	C25	1.387088
C24	H50	1.082392
C25	H51	1.082208

Solvation input


CPCM Dielectric	-0.03260657Eh
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	-1079.73934864	Eh
Nuclear Repulsion	2076.54643858	Eh
Electronic Energy	-3156.28578722	Eh
One Electron Energy	-5592.70602747	Eh
Two Electron Energy	2436.42024025	Eh
Potential Energy	-2154.59567946	Eh
Kinetic Energy	1074.85633082	Eh
Virial Ratio	2.00454295
Dispersion correction	-0.023158359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.68327	-24.04899	0.63428
y	9.45576	-10.36019	-0.90443
z	-7.44941	7.22376	-0.22565
μ [Debye]			2.86583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73934864	Eh
Final Single Point Energy	-1079.762507
CPCM Dielectric	-0.03260657	Eh
Nuclear Repulsion	2076.54643858	Eh
Dispersion correction	-0.023158359	Eh

Report data

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