Resmethrin_RR_CONF1028_water

Title:	Resmethrin_RR_CONF1028_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416067
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_CONF1028_water
O	1.001865	-1.208582	0.100953
O	3.118251	-1.832968	0.443939
O	-2.981369	-2.141988	1.639219
C	3.713742	0.511443	-1.571374
C	3.940220	0.988488	-0.171218
C	2.634825	0.309845	-0.516265
C	3.396708	1.532883	-2.635246
C	4.527404	-0.648827	-2.088442
C	3.929085	2.429705	0.188641
C	2.317340	-1.012734	0.050834
C	5.014714	3.205209	0.247683
C	4.923544	4.647274	0.642655
C	6.394006	2.717129	-0.071117
C	0.527913	-2.444700	0.665891
C	-0.946706	-2.338495	0.773495
C	-1.904817	-2.297198	-0.291369
C	-1.661812	-2.238658	1.916765
C	-3.121478	-2.176643	0.287659
C	-4.492810	-2.023027	-0.259846
C	-5.029776	-0.626557	-0.046766
C	-6.105891	-0.391719	0.801276
C	-4.435061	0.454669	-0.694146
C	-6.584566	0.899071	0.997014
C	-4.908907	1.743147	-0.500215
C	-5.987105	1.969532	0.347873
H	4.628531	0.370348	0.398953
H	1.776158	0.964052	-0.622967
H	4.314856	2.001899	-2.995030
H	2.740720	2.324228	-2.274636
H	2.909521	1.060445	-3.489952
H	3.958693	-1.240107	-2.809405
H	4.876215	-1.315470	-1.302797
H	5.410319	-0.267012	-2.605808
H	2.963769	2.871937	0.418207
H	5.318511	5.294837	-0.144134
H	3.898238	4.952801	0.849877
H	5.522392	4.847013	1.534985
H	6.420541	1.673938	-0.382408
H	6.834440	3.315404	-0.872767
H	7.055054	2.828610	0.792349
H	0.971192	-2.606685	1.649639
H	0.820786	-3.273134	0.018162
H	-1.706825	-2.348726	-1.350683
H	-1.378501	-2.231998	2.957896
H	-5.167794	-2.753452	0.193465
H	-4.451272	-2.250386	-1.326647
H	-6.576636	-1.223683	1.311605
H	-3.592690	0.285171	-1.355223
H	-7.424053	1.065865	1.659695
H	-4.437829	2.572540	-1.012118
H	-6.357569	2.974977	0.500250

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	1.439366
O1	C10	1.330918
O2	C10	1.211930
O3	C17	1.351890
O3	C18	1.359245
C4	C7	1.508534
C4	C8	1.508520
C4	C5	1.496429
C4	C6	1.522484
C5	H26	1.086722
C5	C6	1.511182
C5	C9	1.485506
C6	H27	1.084749
C6	C10	1.473639
C7	H30	1.091362
C7	H29	1.089306
C7	H28	1.091978
C8	H32	1.087805
C8	H31	1.092168
C8	H33	1.092240
C9	C11	1.335471
C9	H34	1.086326
C11	C12	1.497954
C11	C13	1.497432
C12	H37	1.093054
C12	H36	1.089743
C12	H35	1.092874
C13	H38	1.088969
C13	H39	1.092958
C13	H40	1.093154
C14	C15	1.482349
C14	H41	1.091098
C14	H42	1.091618
C15	C17	1.352187
C15	C16	1.433045
C16	H43	1.078889
C16	C18	1.352801
C17	H44	1.079010
C18	C19	1.484558
C19	C20	1.511246
C19	H46	1.091550
C19	H45	1.092984
C20	C22	1.393498
C20	C21	1.390089
C21	H47	1.083605
C21	C23	1.390533
C22	H48	1.084132
C22	C24	1.386476
C23	C25	1.387166
C23	H49	1.082453
C24	C25	1.390329
C24	H50	1.082521
C25	H51	1.082304

Solvation input


CPCM Dielectric	-0.03118548Eh
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	-1079.74091012	Eh
Nuclear Repulsion	2019.67109791	Eh
Electronic Energy	-3099.41200803	Eh
One Electron Energy	-5478.43946734	Eh
Two Electron Energy	2379.02745931	Eh
Potential Energy	-2154.59079423	Eh
Kinetic Energy	1074.84988411	Eh
Virial Ratio	2.00455043
Dispersion correction	-0.021703052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.42766	-27.84426	-0.41660
y	18.60878	-17.90880	0.69998
z	-9.69878	8.92269	-0.77609
μ [Debye]			2.85976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74091012	Eh
Final Single Point Energy	-1079.76261317
CPCM Dielectric	-0.03118548	Eh
Nuclear Repulsion	2019.67109791	Eh
Dispersion correction	-0.021703052	Eh

Report data

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