Resmethrin_RR_CONF187_water

Title:	Resmethrin_RR_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405066
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_CONF187_water
O	1.491908	-1.608317	-0.909353
O	1.887729	-1.471093	1.287354
O	-2.705936	-2.273666	-0.652575
C	1.013542	1.470755	-0.372983
C	2.102803	1.180178	-1.352730
C	2.117159	0.481979	-0.013183
C	1.030475	2.770852	0.392755
C	-0.384492	0.975351	-0.659188
C	3.155374	2.180063	-1.676876
C	1.828717	-0.949393	0.193686
C	4.434196	1.894442	-1.935523
C	5.419981	2.968582	-2.279674
C	4.992207	0.505424	-1.909294
C	0.884760	-2.911782	-0.778989
C	-0.549071	-2.748963	-0.422610
C	-1.121495	-2.534327	0.873301
C	-1.562612	-2.580966	-1.303709
C	-2.426458	-2.237394	0.676114
C	-3.486633	-1.734886	1.589545
C	-3.431128	-0.224628	1.630471
C	-4.039704	0.538655	0.637527
C	-2.685679	0.421638	2.612551
C	-3.898222	1.920004	0.622919
C	-2.544490	1.802917	2.601636
C	-3.146749	2.556083	1.602342
H	1.796888	0.554836	-2.187147
H	2.826605	0.858858	0.715612
H	0.449616	2.677710	1.312836
H	0.579852	3.570650	-0.198690
H	2.037579	3.084419	0.666807
H	-0.889504	0.670663	0.259858
H	-0.408037	0.138302	-1.354313
H	-0.972924	1.779782	-1.104567
H	2.839109	3.218092	-1.732324
H	4.966034	3.959236	-2.280424
H	6.251225	2.977385	-1.570037
H	5.859395	2.796899	-3.265456
H	5.813085	0.432598	-1.192128
H	4.253918	-0.252264	-1.653594
H	5.413998	0.245213	-2.882955
H	1.428807	-3.522789	-0.059502
H	0.994841	-3.366050	-1.761521
H	-0.621563	-2.574754	1.827099
H	-1.615365	-2.646633	-2.379199
H	-3.310921	-2.142561	2.585456
H	-4.470493	-2.079624	1.264751
H	-4.626583	0.051751	-0.132302
H	-2.204931	-0.162600	3.388545
H	-4.373813	2.500379	-0.157209
H	-1.960426	2.290269	3.371790
H	-3.033264	3.632217	1.588488

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	1.328276
O1	C14	1.443830
O2	C10	1.213162
O3	C17	1.351147
O3	C18	1.358248
C4	C7	1.508938
C4	C5	1.493596
C4	C6	1.524829
C4	C8	1.510575
C5	C9	1.487530
C5	H26	1.086687
C5	C6	1.510654
C6	H27	1.084663
C6	C10	1.474727
C7	H28	1.092072
C7	H30	1.089811
C7	H29	1.092037
C8	H31	1.092024
C8	H32	1.088303
C8	H33	1.091661
C9	H34	1.086555
C9	C11	1.335613
C11	C12	1.497995
C11	C13	1.497142
C12	H36	1.092991
C12	H35	1.089708
C12	H37	1.092852
C13	H38	1.092461
C13	H40	1.092535
C13	H39	1.088368
C14	H41	1.089485
C14	H42	1.088047
C14	C15	1.486401
C15	C17	1.353449
C15	C16	1.432872
C16	C18	1.352768
C16	H43	1.077635
C17	H44	1.078783
C18	C19	1.486890
C19	H46	1.091932
C19	H45	1.090373
C19	C20	1.511832
C20	C21	1.392445
C20	C22	1.392061
C21	H47	1.083577
C21	C23	1.388652
C22	C24	1.388519
C22	H48	1.083799
C23	H49	1.082415
C23	C25	1.388732
C24	H50	1.082488
C24	C25	1.388727
C25	H51	1.082190

Solvation input


CPCM Dielectric	-0.02943690Eh
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	-1079.73520092	Eh
Nuclear Repulsion	2220.74213759	Eh
Electronic Energy	-3300.47733851	Eh
One Electron Energy	-5880.96851830	Eh
Two Electron Energy	2580.49117979	Eh
Potential Energy	-2154.59844567	Eh
Kinetic Energy	1074.86324475	Eh
Virial Ratio	2.00453263
Dispersion correction	-0.028950083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.95594	-16.16131	-0.20537
y	17.29866	-16.89644	0.40223
z	-6.31560	5.31812	-0.99748
μ [Debye]			2.78316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73520092	Eh
Final Single Point Energy	-1079.764151
CPCM Dielectric	-0.0294369	Eh
Nuclear Repulsion	2220.74213759	Eh
Dispersion correction	-0.028950083	Eh

Report data

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