Resmethrin_RR_CONF61_water

Title:	Resmethrin_RR_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409135
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_CONF61_water
O	1.465031	-2.298919	-1.221875
O	1.994744	-1.869775	0.906403
O	-2.177033	-3.221622	1.300155
C	3.547996	0.584304	-0.310107
C	2.172985	1.026900	0.079947
C	2.342999	-0.206298	-0.787109
C	4.276385	1.351704	-1.386408
C	4.465923	0.042792	0.756821
C	1.506018	2.218902	-0.498154
C	1.944589	-1.517784	-0.250619
C	1.349608	3.388359	0.128515
C	0.613104	4.522116	-0.516158
C	1.867325	3.669128	1.505198
C	0.786703	-3.502939	-0.843088
C	-0.481460	-3.182833	-0.132244
C	-1.366746	-2.095976	-0.427190
C	-1.020482	-3.825857	0.926342
C	-2.370664	-2.159805	0.478553
C	-3.570959	-1.312149	0.718061
C	-3.343210	0.112173	0.281685
C	-2.368587	0.889051	0.907815
C	-4.091933	0.678149	-0.743192
C	-2.150613	2.201012	0.517675
C	-3.874811	1.993958	-1.138804
C	-2.902212	2.757860	-0.511566
H	1.919196	0.808676	1.113422
H	2.105441	-0.068508	-1.836290
H	3.610823	1.704232	-2.173992
H	5.041121	0.727555	-1.852196
H	4.775768	2.224008	-0.959600
H	3.934642	-0.391897	1.599974
H	5.084587	0.853912	1.145608
H	5.138828	-0.715350	0.351790
H	1.106456	2.115508	-1.502905
H	-0.231939	4.839118	0.101228
H	1.257843	5.397944	-0.625923
H	0.230388	4.258006	-1.501690
H	2.519115	4.546259	1.495517
H	1.046346	3.904439	2.187820
H	2.433513	2.842820	1.931619
H	1.428773	-4.150893	-0.243541
H	0.594673	-4.008877	-1.788799
H	-1.254873	-1.352714	-1.200924
H	-0.709845	-4.682371	1.504018
H	-3.817207	-1.338065	1.783075
H	-4.437620	-1.725202	0.194328
H	-1.774857	0.462694	1.708119
H	-4.853599	0.087095	-1.237792
H	-1.395383	2.792774	1.019073
H	-4.468733	2.418454	-1.938004
H	-2.731539	3.782333	-0.816740

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	1.432925
O1	C10	1.335472
O2	C10	1.210419
O3	C18	1.356458
O3	C17	1.357367
C4	C6	1.518091
C4	C8	1.508032
C4	C5	1.496225
C4	C7	1.509264
C5	C9	1.483211
C5	H26	1.086325
C5	C6	1.517059
C6	C10	1.471920
C6	H27	1.084528
C7	H28	1.089742
C7	H30	1.091999
C7	H29	1.091486
C8	H32	1.091703
C8	H31	1.087254
C8	H33	1.091618
C9	H34	1.086216
C9	C11	1.335967
C11	C13	1.497370
C11	C12	1.497814
C12	H37	1.089724
C12	H35	1.093505
C12	H36	1.093074
C13	H38	1.092832
C13	H40	1.088664
C13	H39	1.093321
C14	H41	1.091584
C14	C15	1.488625
C14	H42	1.089595
C15	C16	1.432474
C15	C17	1.350788
C16	C18	1.353623
C16	H43	1.078711
C17	H44	1.078805
C18	C19	1.488823
C19	C20	1.506979
C19	H45	1.093419
C19	H46	1.093623
C20	C21	1.394800
C20	C22	1.389708
C21	H47	1.083874
C21	C23	1.385988
C22	C24	1.391044
C22	H48	1.083563
C23	C25	1.390798
C23	H49	1.082569
C24	C25	1.386695
C24	H50	1.082433
C25	H51	1.082500

Solvation input


CPCM Dielectric	-0.03134710Eh
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	-1079.73765875	Eh
Nuclear Repulsion	2199.18443774	Eh
Electronic Energy	-3278.92209649	Eh
One Electron Energy	-5837.99308719	Eh
Two Electron Energy	2559.07099070	Eh
Potential Energy	-2154.58956567	Eh
Kinetic Energy	1074.85190692	Eh
Virial Ratio	2.00454551
Dispersion correction	-0.026627346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.17494	-15.27234	-0.09740
y	23.73061	-22.97351	0.75711
z	-1.37920	0.44349	-0.93571
μ [Debye]			3.06943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73765875	Eh
Final Single Point Energy	-1079.76428609
CPCM Dielectric	-0.0313471	Eh
Nuclear Repulsion	2199.18443774	Eh
Dispersion correction	-0.026627346	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License