Resmethrin_RR_CONF32_water

Title:	Resmethrin_RR_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445152
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_CONF32_water
O	2.079429	-1.989183	0.467404
O	2.243636	-2.082801	-1.757570
O	-2.069633	-2.051465	-0.775569
C	3.901503	0.486361	0.364141
C	2.471477	0.891582	0.348183
C	2.975817	-0.124002	-0.675630
C	4.931930	1.434658	-0.203162
C	4.428585	-0.329302	1.519125
C	1.971989	2.206231	-0.120003
C	2.421127	-1.485062	-0.716093
C	0.748860	2.357326	-0.636995
C	0.236264	3.689991	-1.082446
C	-0.173851	1.182200	-0.814226
C	1.199206	-3.128872	0.479502
C	-0.198951	-2.680900	0.240057
C	-1.112277	-2.165443	1.216654
C	-0.838673	-2.581760	-0.949474
C	-2.231587	-1.801778	0.549324
C	-3.505977	-1.168523	0.976619
C	-3.541375	0.300960	0.630770
C	-3.022295	1.240902	1.517195
C	-4.047057	0.736289	-0.590427
C	-3.007910	2.589529	1.191367
C	-4.034610	2.085825	-0.919701
C	-3.514692	3.016272	-0.029875
H	1.868596	0.438913	1.131876
H	3.121439	0.264643	-1.677204
H	5.823360	0.888316	-0.516034
H	5.238671	2.161737	0.550969
H	4.562881	1.985938	-1.067888
H	5.206701	-1.019885	1.189024
H	3.658715	-0.903893	2.027587
H	4.876084	0.337229	2.258707
H	2.621993	3.070088	-0.017001
H	-0.042421	3.667680	-2.139250
H	-0.668779	3.964276	-0.534008
H	0.971360	4.482208	-0.941975
H	0.218785	0.476774	-1.551548
H	-0.304952	0.623547	0.114714
H	-1.161142	1.492279	-1.155544
H	1.307078	-3.553523	1.475328
H	1.520814	-3.877444	-0.243496
H	-0.947419	-2.083253	2.279725
H	-0.562984	-2.848421	-1.957478
H	-3.600202	-1.300399	2.055018
H	-4.352511	-1.683798	0.516024
H	-2.623223	0.912390	2.469797
H	-4.458528	0.016543	-1.288242
H	-2.601385	3.308213	1.891302
H	-4.432513	2.410542	-1.872507
H	-3.504969	4.067905	-0.285285

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	1.440080
O1	C10	1.331000
O2	C10	1.213865
O3	C18	1.357908
O3	C17	1.351561
C4	C7	1.510920
C4	C5	1.486416
C4	C6	1.520053
C4	C8	1.509009
C5	H26	1.087451
C5	C9	1.482224
C5	C6	1.527731
C6	C10	1.470307
C6	H27	1.084159
C7	H29	1.091534
C7	H30	1.089889
C7	H28	1.091341
C8	H33	1.091559
C8	H31	1.091483
C8	H32	1.086917
C9	H34	1.085985
C9	C11	1.336471
C11	C12	1.495720
C11	C13	1.504569
C12	H35	1.093160
C12	H37	1.089819
C12	H36	1.093215
C13	H39	1.091884
C13	H40	1.089674
C13	H38	1.093358
C14	H41	1.087950
C14	H42	1.089274
C14	C15	1.487567
C15	C17	1.354274
C15	C16	1.433039
C16	C18	1.352936
C16	H43	1.078913
C17	H44	1.078510
C18	C19	1.485821
C19	C20	1.510048
C19	H45	1.090511
C19	H46	1.092829
C20	C21	1.392366
C20	C22	1.391599
C21	C23	1.387503
C21	H47	1.083803
C22	C24	1.389181
C22	H48	1.083646
C23	H49	1.082441
C23	C25	1.389377
C24	H50	1.082408
C24	C25	1.388466
C25	H51	1.082248

Solvation input


CPCM Dielectric	-0.02903263Eh
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	-1079.73625828	Eh
Nuclear Repulsion	2242.62267435	Eh
Electronic Energy	-3322.35893263	Eh
One Electron Energy	-5924.58596167	Eh
Two Electron Energy	2602.22702904	Eh
Potential Energy	-2154.60358175	Eh
Kinetic Energy	1074.86732347	Eh
Virial Ratio	2.00452980
Dispersion correction	-0.029902098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.00508	-11.34814	-0.34306
y	16.09728	-15.48980	0.60748
z	2.71300	-1.21859	1.49441
μ [Debye]			4.19204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73625828	Eh
Final Single Point Energy	-1079.76616037
CPCM Dielectric	-0.02903263	Eh
Nuclear Repulsion	2242.62267435	Eh
Dispersion correction	-0.029902098	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License