Resmethrin_RR_CONF25_water

Title:	Resmethrin_RR_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405057
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_CONF25_water
O	1.848832	-2.158955	-0.890743
O	2.238891	-1.699007	1.264540
O	-2.511098	-2.318173	-0.797089
C	4.086711	0.583975	0.140846
C	2.724206	1.121538	0.394460
C	2.886121	-0.144639	-0.439058
C	4.955389	1.269602	-0.886478
C	4.873661	-0.007978	1.283589
C	2.179875	2.348480	-0.236736
C	2.320952	-1.392364	0.094503
C	0.901649	2.459223	-0.609431
C	0.350273	3.721449	-1.193031
C	-0.060541	1.312815	-0.459966
C	1.007208	-3.276026	-0.549951
C	-0.394317	-2.818944	-0.349367
C	-0.975461	-2.173205	0.792562
C	-1.377637	-2.873141	-1.277875
C	-2.257984	-1.889020	0.466828
C	-3.351463	-1.185191	1.188681
C	-3.450185	0.272161	0.798913
C	-3.944418	0.647682	-0.448973
C	-3.018064	1.264783	1.673188
C	-3.997386	1.985081	-0.815274
C	-3.072151	2.604616	1.310335
C	-3.559649	2.968907	0.063145
H	2.343288	0.918161	1.393684
H	2.755094	-0.020282	-1.507717
H	5.490606	2.108746	-0.437685
H	4.379477	1.653388	-1.728813
H	5.700238	0.577195	-1.282446
H	5.518842	-0.817678	0.937867
H	4.245811	-0.394076	2.083028
H	5.517106	0.759743	1.717376
H	2.849847	3.194420	-0.361249
H	-0.467664	4.106779	-0.577842
H	1.106505	4.501450	-1.279959
H	-0.072204	3.542705	-2.185139
H	0.240076	0.455028	-1.066541
H	-0.116471	0.961924	0.572581
H	-1.067333	1.591232	-0.770410
H	1.396857	-3.804741	0.319704
H	1.069604	-3.946083	-1.405585
H	-0.501511	-1.950464	1.734814
H	-1.414604	-3.272674	-2.279586
H	-3.155183	-1.264418	2.258299
H	-4.302788	-1.690589	1.003275
H	-4.295711	-0.108485	-1.140858
H	-2.631658	0.987577	2.646840
H	-4.384106	2.260100	-1.788188
H	-2.730951	3.363428	2.002757
H	-3.602132	4.011919	-0.222659

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	1.334642
O1	C14	1.439555
O2	C10	1.212333
O3	C18	1.358575
O3	C17	1.350510
C4	C5	1.486511
C4	C7	1.509994
C4	C8	1.508496
C4	C6	1.519402
C5	C9	1.483270
C5	H26	1.088535
C5	C6	1.524524
C6	C10	1.470007
C6	H27	1.083820
C7	H30	1.091338
C7	H29	1.090181
C7	H28	1.091804
C8	H32	1.087368
C8	H31	1.091511
C8	H33	1.091599
C9	H34	1.086269
C9	C11	1.336049
C11	C13	1.504128
C11	C12	1.495934
C12	H36	1.089883
C12	H35	1.093598
C12	H37	1.093030
C13	H38	1.092750
C13	H40	1.089735
C13	H39	1.091973
C14	H42	1.088567
C14	H41	1.089801
C14	C15	1.487760
C15	C16	1.434820
C15	C17	1.353508
C16	H43	1.077999
C16	C18	1.353414
C17	H44	1.079082
C18	C19	1.487328
C19	H45	1.090360
C19	C20	1.511800
C19	H46	1.093079
C20	C21	1.393737
C20	C22	1.391540
C21	C23	1.387666
C21	H47	1.083467
C22	C24	1.389151
C22	H48	1.083582
C23	C25	1.389657
C23	H49	1.082474
C24	C25	1.387748
C24	H50	1.082433
C25	H51	1.082295

Solvation input


CPCM Dielectric	-0.02729557Eh
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	-1079.73757665	Eh
Nuclear Repulsion	2220.91153341	Eh
Electronic Energy	-3300.64911006	Eh
One Electron Energy	-5881.40391352	Eh
Two Electron Energy	2580.75480346	Eh
Potential Energy	-2154.59225852	Eh
Kinetic Energy	1074.85468188	Eh
Virial Ratio	2.00454284
Dispersion correction	-0.028791347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.95788	-13.23751	-0.27963
y	16.48473	-16.11260	0.37212
z	-1.51406	0.74783	-0.76623
μ [Debye]			2.27881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73757665	Eh
Final Single Point Energy	-1079.766368
CPCM Dielectric	-0.02729557	Eh
Nuclear Repulsion	2220.91153341	Eh
Dispersion correction	-0.028791347	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License