Resmethrin_RR_CONF427_water

Title:	Resmethrin_RR_CONF427_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405022
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_CONF427_water
O	1.128137	-1.361700	-1.466612
O	0.943874	0.868201	-1.480005
O	-2.578884	-2.298523	0.878227
C	3.515950	0.546482	0.334189
C	3.859697	1.109603	-1.012015
C	3.031622	-0.156536	-0.924398
C	4.567741	-0.184829	1.131732
C	2.547353	1.306742	1.206603
C	5.218029	1.044584	-1.585538
C	1.610842	-0.129205	-1.314512
C	5.875405	2.044283	-2.182961
C	7.252688	1.832640	-2.736932
C	5.344630	3.433693	-2.364927
C	-0.254732	-1.517090	-1.831813
C	-1.143004	-1.540948	-0.639494
C	-1.445892	-0.487890	0.287734
C	-1.859256	-2.610498	-0.222850
C	-2.315434	-1.002938	1.187306
C	-3.016122	-0.423400	2.362423
C	-4.490701	-0.226943	2.104717
C	-5.397210	-1.259401	2.329399
C	-4.961923	0.984176	1.605857
C	-6.748200	-1.084529	2.060251
C	-6.312479	1.163122	1.339169
C	-7.209961	0.127609	1.564693
H	3.284876	1.990939	-1.274568
H	3.542703	-1.087483	-1.145191
H	5.193029	0.525461	1.676241
H	5.221788	-0.798964	0.514511
H	4.098212	-0.841397	1.866443
H	1.958600	0.624989	1.823676
H	1.858721	1.933695	0.644523
H	3.102327	1.961332	1.881069
H	5.719367	0.083462	-1.517299
H	7.973488	2.503343	-2.262419
H	7.600725	0.809657	-2.596982
H	7.283089	2.057081	-3.806279
H	5.274399	3.682188	-3.427089
H	4.364378	3.595959	-1.922037
H	6.029617	4.162979	-1.925777
H	-0.304781	-2.472744	-2.351217
H	-0.547493	-0.739153	-2.537457
H	-1.070843	0.522364	0.286996
H	-1.954707	-3.616784	-0.600553
H	-2.545071	0.533290	2.590297
H	-2.872286	-1.065667	3.235299
H	-5.047405	-2.205186	2.725875
H	-4.266102	1.796054	1.429363
H	-7.441659	-1.895760	2.240771
H	-6.664120	2.112926	0.957288
H	-8.263426	0.265660	1.358684

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	1.332360
O1	C14	1.438695
O2	C10	1.211220
O3	C18	1.357747
O3	C17	1.351874
C4	C5	1.499177
C4	C7	1.509024
C4	C6	1.520805
C4	C8	1.509066
C5	H26	1.084484
C5	C9	1.475880
C5	C6	1.515418
C6	C10	1.473619
C6	H27	1.084719
C7	H28	1.091782
C7	H29	1.088991
C7	H30	1.091485
C8	H33	1.091507
C8	H32	1.087758
C8	H31	1.091877
C9	H34	1.086164
C9	C11	1.337331
C11	C12	1.499528
C11	C13	1.498430
C12	H35	1.092958
C12	H37	1.093070
C12	H36	1.089592
C13	H40	1.092666
C13	H38	1.093101
C13	H39	1.087831
C14	H42	1.090334
C14	C15	1.487017
C14	H41	1.088834
C15	C17	1.352977
C15	C16	1.435418
C16	H43	1.077625
C16	C18	1.352999
C17	H44	1.079065
C18	C19	1.485842
C19	C20	1.509765
C19	H45	1.090445
C19	H46	1.093210
C20	C22	1.392020
C20	C21	1.392196
C21	H47	1.083543
C21	C23	1.388595
C22	H48	1.083726
C22	C24	1.388217
C23	H49	1.082390
C23	C25	1.388553
C24	H50	1.082410
C24	C25	1.388748
C25	H51	1.082260

Solvation input


CPCM Dielectric	-0.03003058Eh
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	-1079.74157420	Eh
Nuclear Repulsion	2038.85708541	Eh
Electronic Energy	-3118.59865961	Eh
One Electron Energy	-5517.10412956	Eh
Two Electron Energy	2398.50546995	Eh
Potential Energy	-2154.59148835	Eh
Kinetic Energy	1074.84991416	Eh
Virial Ratio	2.00455102
Dispersion correction	-0.022059613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.88321	-29.16986	0.71335
y	13.10420	-13.53273	-0.42853
z	-1.82991	2.12658	0.29667
μ [Debye]			2.24561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7415742	Eh
Final Single Point Energy	-1079.76363381
CPCM Dielectric	-0.03003058	Eh
Nuclear Repulsion	2038.85708541	Eh
Dispersion correction	-0.022059613	Eh

Report data

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