Resmethrin_RR_CONF88_water

Title:	Resmethrin_RR_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445035
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_CONF88_water
O	1.693023	-2.084340	-0.191372
O	0.893375	-1.004177	-1.981342
O	-2.173246	-2.835261	1.614069
C	1.733525	1.432201	-0.142521
C	2.647002	1.323153	-1.329114
C	2.390097	0.101077	-0.474066
C	2.214050	2.109468	1.117870
C	0.256067	1.631622	-0.380826
C	4.001345	1.909765	-1.351931
C	1.584749	-1.021787	-0.986906
C	4.530805	2.573675	-2.383862
C	5.925175	3.117246	-2.321424
C	3.786620	2.815868	-3.671022
C	0.833959	-3.216686	-0.427060
C	-0.519678	-2.968798	0.136758
C	-1.630985	-2.290426	-0.464389
C	-0.915334	-3.276813	1.394013
C	-2.603489	-2.233946	0.474112
C	-3.932568	-1.571936	0.511403
C	-3.842616	-0.248463	1.234336
C	-3.398569	0.886015	0.559285
C	-4.138835	-0.150886	2.589847
C	-3.255511	2.094942	1.224551
C	-3.994608	1.058008	3.259362
C	-3.551887	2.183996	2.579084
H	2.131222	1.317056	-2.284055
H	3.183902	-0.188791	0.205739
H	1.615555	1.786706	1.971760
H	2.107985	3.192808	1.032816
H	3.256301	1.893653	1.348198
H	-0.080962	1.262968	-1.347342
H	0.020089	2.696783	-0.340301
H	-0.333177	1.137856	0.394692
H	4.607809	1.773142	-0.461604
H	6.544438	2.698291	-3.119112
H	5.930952	4.200582	-2.467048
H	6.410432	2.901642	-1.369569
H	3.594945	1.885956	-4.210354
H	2.819972	3.293290	-3.505606
H	4.356042	3.460800	-4.339458
H	1.320116	-4.041814	0.090324
H	0.798593	-3.459663	-1.489090
H	-1.697013	-1.895032	-1.464925
H	-0.427474	-3.789815	2.208397
H	-4.668491	-2.219236	0.993479
H	-4.263917	-1.416771	-0.516018
H	-3.156492	0.820773	-0.495431
H	-4.487048	-1.025058	3.127076
H	-2.909789	2.967531	0.685175
H	-4.229693	1.119816	4.314048
H	-3.440323	3.126091	3.099729

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	1.440745
O1	C10	1.331772
O2	C10	1.211285
O3	C17	1.351198
O3	C18	1.358746
C4	C6	1.520822
C4	C5	1.501444
C4	C7	1.509364
C4	C8	1.509781
C5	C6	1.513465
C5	H26	1.085347
C5	C9	1.476103
C6	C10	1.473911
C6	H27	1.084567
C7	H30	1.088997
C7	H29	1.091838
C7	H28	1.091558
C8	H31	1.087956
C8	H32	1.091740
C8	H33	1.091990
C9	C11	1.336408
C9	H34	1.085885
C11	C12	1.497877
C11	C13	1.506403
C12	H37	1.089948
C12	H36	1.093095
C12	H35	1.093305
C13	H38	1.091950
C13	H39	1.090735
C13	H40	1.089489
C14	H42	1.090044
C14	H41	1.088518
C14	C15	1.487169
C15	C16	1.434074
C15	C17	1.353553
C16	H43	1.077854
C16	C18	1.352678
C17	H44	1.079074
C18	C19	1.485294
C19	H45	1.092235
C19	H46	1.090625
C19	C20	1.510730
C20	C22	1.390927
C20	C21	1.392807
C21	H47	1.084105
C21	C23	1.387281
C22	C24	1.389416
C22	H48	1.083533
C23	H49	1.082526
C23	C25	1.389435
C24	C25	1.388031
C24	H50	1.082334
C25	H51	1.082156

Solvation input


CPCM Dielectric	-0.02961866Eh
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	-1079.73907295	Eh
Nuclear Repulsion	2139.05770893	Eh
Electronic Energy	-3218.79678188	Eh
One Electron Energy	-5717.73966763	Eh
Two Electron Energy	2498.94288575	Eh
Potential Energy	-2154.59355205	Eh
Kinetic Energy	1074.85447910	Eh
Virial Ratio	2.00454442
Dispersion correction	-0.024649022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.60579	-17.28890	0.31689
y	21.66530	-21.47264	0.19266
z	-7.22800	7.81775	0.58974
μ [Debye]			1.77077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73907295	Eh
Final Single Point Energy	-1079.76372197
CPCM Dielectric	-0.02961866	Eh
Nuclear Repulsion	2139.05770893	Eh
Dispersion correction	-0.024649022	Eh

Report data

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