Resmethrin_RR_CONF965_water

Title:	Resmethrin_RR_CONF965_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409063
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_CONF965_water
O	1.067016	-1.115349	0.283224
O	3.016358	-1.867448	-0.512418
O	-2.868501	-2.335048	1.674723
C	2.875148	1.042844	-1.830013
C	3.955506	0.950711	-0.791511
C	2.560925	0.485877	-0.451203
C	2.270840	2.387744	-2.149443
C	2.944732	0.124560	-3.024238
C	4.496389	2.142700	-0.099879
C	2.275355	-0.946750	-0.246425
C	5.754950	2.587034	-0.169182
C	6.188972	3.796904	0.602074
C	6.830799	1.950147	-0.993828
C	0.603774	-2.456561	0.525969
C	-0.862583	-2.372792	0.725532
C	-1.849188	-2.105527	-0.278607
C	-1.542466	-2.499213	1.887112
C	-3.046758	-2.093558	0.348891
C	-4.429975	-1.829900	-0.120090
C	-4.954514	-0.508647	0.389626
C	-4.444561	0.686328	-0.113565
C	-5.931500	-0.458838	1.377294
C	-4.905966	1.905924	0.357835
C	-6.396153	0.762159	1.852158
C	-5.884892	1.947352	1.343974
H	4.664892	0.148332	-0.967632
H	1.972124	1.149096	0.173806
H	2.886850	2.917100	-2.879164
H	2.174307	3.025387	-1.271509
H	1.275945	2.267718	-2.581992
H	1.945301	-0.111857	-3.395004
H	3.457550	-0.812459	-2.816097
H	3.486286	0.617202	-3.833901
H	3.796504	2.695812	0.520392
H	6.554255	4.579400	-0.068020
H	5.380505	4.215311	1.201111
H	7.017174	3.555964	1.273456
H	7.643806	1.588139	-0.359395
H	6.481303	1.115597	-1.598303
H	7.274765	2.684618	-1.670224
H	1.102837	-2.863069	1.407679
H	0.840894	-3.094065	-0.326801
H	-1.680109	-1.944988	-1.331957
H	-1.230641	-2.705021	2.899378
H	-5.096572	-2.639050	0.188678
H	-4.414532	-1.831499	-1.211152
H	-3.680169	0.660563	-0.882054
H	-6.336275	-1.381319	1.776169
H	-4.503814	2.826183	-0.045740
H	-7.158423	0.785134	2.620336
H	-6.245891	2.898985	1.711544

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	1.439572
O1	C10	1.330051
O2	C10	1.211413
O3	C17	1.352933
O3	C18	1.359383
C4	C8	1.508065
C4	C6	1.519890
C4	C5	1.501382
C4	C7	1.508635
C5	H26	1.085384
C5	C6	1.508886
C5	C9	1.480455
C6	H27	1.084980
C6	C10	1.475095
C7	H30	1.091476
C7	H28	1.091869
C7	H29	1.089346
C8	H32	1.088260
C8	H31	1.091890
C8	H33	1.091573
C9	H34	1.086512
C9	C11	1.336492
C11	C13	1.497704
C11	C12	1.498998
C12	H35	1.093050
C12	H37	1.093035
C12	H36	1.089738
C13	H38	1.092948
C13	H40	1.092733
C13	H39	1.088123
C14	C15	1.482243
C14	H41	1.091662
C14	H42	1.090804
C15	C17	1.351847
C15	C16	1.432870
C16	H43	1.078845
C16	C18	1.352062
C17	H44	1.079015
C18	C19	1.484166
C19	C20	1.510186
C19	H46	1.091172
C19	H45	1.092892
C20	C21	1.393276
C20	C22	1.390133
C21	H47	1.084221
C21	C23	1.386552
C22	H48	1.083474
C22	C24	1.390047
C23	C25	1.390138
C23	H49	1.082347
C24	C25	1.387199
C24	H50	1.082442
C25	H51	1.082143

Solvation input


CPCM Dielectric	-0.03210979Eh
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	-1079.74161930	Eh
Nuclear Repulsion	2023.98212868	Eh
Electronic Energy	-3103.72374798	Eh
One Electron Energy	-5487.02061166	Eh
Two Electron Energy	2383.29686368	Eh
Potential Energy	-2154.60202421	Eh
Kinetic Energy	1074.86040492	Eh
Virial Ratio	2.00454125
Dispersion correction	-0.021319438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.53482	-26.08587	-0.55105
y	18.90433	-18.11351	0.79082
z	-10.82777	10.49681	-0.33096
μ [Debye]			2.59037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7416193	Eh
Final Single Point Energy	-1079.76293873
CPCM Dielectric	-0.03210979	Eh
Nuclear Repulsion	2023.98212868	Eh
Dispersion correction	-0.021319438	Eh

Report data

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