Resmethrin_RR_CONF72_water

Title:	Resmethrin_RR_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463254
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF72_water
O	1.761943	-2.109642	0.146303
O	1.306220	-1.354591	-1.912277
O	-2.559058	-2.445508	-0.420085
C	1.105271	1.276844	-0.138975
C	2.227484	1.365890	-1.123703
C	2.122899	0.144885	-0.236505
C	1.147339	2.074494	1.141549
C	-0.299247	1.079426	-0.659739
C	3.367944	2.301357	-0.970419
C	1.700082	-1.152898	-0.785568
C	4.461884	2.302694	-1.737611
C	5.552746	3.310000	-1.536401
C	4.702234	1.322533	-2.844821
C	0.985994	-3.299954	-0.080806
C	-0.455771	-2.966474	0.062332
C	-1.109301	-2.511867	1.253927
C	-1.385338	-2.896114	-0.918052
C	-2.380654	-2.206826	0.905784
C	-3.508153	-1.585397	1.650838
C	-3.447214	-0.079339	1.542598
C	-2.743952	0.662374	2.487790
C	-4.031174	0.583316	0.466316
C	-2.628172	2.040446	2.363846
C	-3.916651	1.961628	0.339704
C	-3.214400	2.694342	1.287738
H	1.924656	1.180898	-2.150450
H	2.806801	0.082652	0.602958
H	0.529034	1.594519	1.902979
H	0.751962	3.080083	0.983465
H	2.153279	2.168791	1.549444
H	-0.895442	0.481181	0.033132
H	-0.331727	0.599155	-1.634750
H	-0.787924	2.049569	-0.762372
H	3.296537	3.044509	-0.181770
H	5.341336	3.985592	-0.708033
H	6.508251	2.817658	-1.338301
H	5.698558	3.913249	-2.436273
H	5.648076	0.795927	-2.687126
H	3.917936	0.571988	-2.938378
H	4.795342	1.836387	-3.806626
H	1.315980	-3.994696	0.689187
H	1.207421	-3.740962	-1.053007
H	-0.679287	-2.412408	2.238706
H	-1.360786	-3.134752	-1.969902
H	-3.440733	-1.886736	2.696992
H	-4.461205	-1.957122	1.267849
H	-2.282911	0.156906	3.328601
H	-4.581483	0.018771	-0.277240
H	-2.082169	2.603560	3.109997
H	-4.377351	2.464281	-0.501149
H	-3.126648	3.768672	1.190226

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	1.438929
O1	C10	1.337000
O2	C10	1.210488
O3	C17	1.352271
O3	C18	1.358943
C4	C6	1.525257
C4	C7	1.509224
C4	C5	1.495654
C4	C8	1.510907
C5	C9	1.482985
C5	C6	1.512915
C5	H26	1.086341
C6	H27	1.084570
C6	C10	1.471219
C7	H28	1.091995
C7	H30	1.089580
C7	H29	1.092027
C8	H33	1.091108
C8	H32	1.087365
C8	H31	1.092436
C9	H34	1.085975
C9	C11	1.336147
C11	C13	1.498131
C11	C12	1.498376
C12	H37	1.093133
C12	H36	1.092993
C12	H35	1.089639
C13	H40	1.094433
C13	H38	1.093983
C13	H39	1.089584
C14	H41	1.088323
C14	H42	1.090272
C14	C15	1.486736
C15	C16	1.433062
C15	C17	1.352848
C16	H43	1.079163
C16	C18	1.352994
C17	H44	1.078860
C18	C19	1.487459
C19	C20	1.511172
C19	H46	1.092322
C19	H45	1.090774
C20	C22	1.392302
C20	C21	1.392158
C21	H47	1.083983
C21	C23	1.388470
C22	C24	1.388845
C22	H48	1.083710
C23	H49	1.082570
C23	C25	1.388975
C24	H50	1.082561
C24	C25	1.388811
C25	H51	1.082310

Solvation input


CPCM Dielectric	-0.02967850Eh
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	-1079.73839584	Eh
Nuclear Repulsion	2205.46264324	Eh
Electronic Energy	-3285.20103908	Eh
One Electron Energy	-5850.65701055	Eh
Two Electron Energy	2565.45597147	Eh
Potential Energy	-2154.58459805	Eh
Kinetic Energy	1074.84620221	Eh
Virial Ratio	2.00455153
Dispersion correction	-0.028119808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.06735	-15.93662	0.13073
y	18.55438	-18.31959	0.23479
z	-2.11692	3.37958	1.26266
μ [Debye]			3.28131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73839584	Eh
Final Single Point Energy	-1079.76651564
CPCM Dielectric	-0.0296785	Eh
Nuclear Repulsion	2205.46264324	Eh
Dispersion correction	-0.028119808	Eh

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