Resmethrin_RR_CONF713_water

Title:	Resmethrin_RR_CONF713_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445077
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_CONF713_water
O	1.141059	-0.995257	-1.460566
O	1.028855	1.232216	-1.272815
O	-2.473777	-2.082786	0.913513
C	3.656839	0.689741	0.415668
C	3.965788	1.338947	-0.888249
C	3.096514	0.096199	-0.871449
C	4.721144	-0.140167	1.090462
C	2.746446	1.393485	1.391377
C	5.319225	1.306516	-1.500433
C	1.667791	0.203957	-1.212899
C	5.560949	1.383740	-2.811719
C	6.957702	1.397661	-3.352087
C	4.478633	1.462164	-3.843264
C	-0.252762	-1.079158	-1.807650
C	-1.116123	-1.191651	-0.602553
C	-1.436336	-0.198166	0.382606
C	-1.777322	-2.308853	-0.221348
C	-2.259052	-0.792031	1.277696
C	-2.950857	-0.304420	2.498955
C	-4.448206	-0.245619	2.314387
C	-5.047908	0.898220	1.794771
C	-5.247983	-1.341950	2.622496
C	-6.419123	0.947171	1.587205
C	-6.619828	-1.297693	2.411290
C	-7.209214	-0.153625	1.891429
H	3.403273	2.250108	-1.076424
H	3.565356	-0.830632	-1.181809
H	4.267606	-0.863019	1.770807
H	5.386011	0.494714	1.679448
H	5.333406	-0.695485	0.380206
H	2.178241	0.675604	1.985964
H	2.040862	2.066744	0.909503
H	3.343690	1.991431	2.082316
H	6.165040	1.251878	-0.820825
H	7.705675	1.332013	-2.562308
H	7.119433	0.566408	-4.042935
H	7.146490	2.311801	-3.920675
H	4.541115	0.614285	-4.530302
H	3.476309	1.473676	-3.418414
H	4.594018	2.360230	-4.455158
H	-0.338764	-1.981965	-2.410181
H	-0.538134	-0.233183	-2.433081
H	-1.103299	0.826076	0.419609
H	-1.840872	-3.298195	-0.647336
H	-2.560864	0.687942	2.726753
H	-2.704736	-0.946551	3.348708
H	-4.435754	1.759030	1.553386
H	-4.797736	-2.236730	3.035060
H	-6.870893	1.845677	1.187498
H	-7.229223	-2.158213	2.654738
H	-8.278419	-0.117568	1.729331

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	1.333004
O1	C14	1.438834
O2	C10	1.212083
O3	C18	1.358228
O3	C17	1.350580
C4	C7	1.508920
C4	C6	1.524115
C4	C5	1.488999
C4	C8	1.508668
C5	C9	1.485804
C5	H26	1.087220
C5	C6	1.516688
C6	C10	1.472905
C6	H27	1.084044
C7	H30	1.089819
C7	H28	1.091367
C7	H29	1.091800
C8	H33	1.091621
C8	H32	1.087809
C8	H31	1.091670
C9	C11	1.335614
C9	H34	1.086396
C11	C12	1.497702
C11	C13	1.497212
C12	H35	1.089736
C12	H37	1.092971
C12	H36	1.092890
C13	H39	1.088707
C13	H40	1.092818
C13	H38	1.093080
C14	C15	1.486710
C14	H41	1.088807
C14	H42	1.090080
C15	C17	1.353012
C15	C16	1.435300
C16	H43	1.077662
C16	C18	1.353042
C17	H44	1.079028
C18	C19	1.485878
C19	H45	1.090307
C19	C20	1.509827
C19	H46	1.093155
C20	C21	1.392125
C20	C22	1.391588
C21	C23	1.387700
C21	H47	1.083510
C22	H48	1.083311
C22	C24	1.388714
C23	C25	1.388722
C23	H49	1.082208
C24	H50	1.082185
C24	C25	1.387992
C25	H51	1.082024

Solvation input


CPCM Dielectric	-0.02886252Eh
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	-1079.74009073	Eh
Nuclear Repulsion	2050.22786730	Eh
Electronic Energy	-3129.96795803	Eh
One Electron Energy	-5539.89336651	Eh
Two Electron Energy	2409.92540848	Eh
Potential Energy	-2154.59732063	Eh
Kinetic Energy	1074.85722990	Eh
Virial Ratio	2.00454280
Dispersion correction	-0.022697613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.20107	-27.54328	0.65778
y	8.22956	-8.84976	-0.62020
z	-5.37419	5.37528	0.00109
μ [Debye]			2.29795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74009073	Eh
Final Single Point Energy	-1079.76278834
CPCM Dielectric	-0.02886252	Eh
Nuclear Repulsion	2050.2278673	Eh
Dispersion correction	-0.022697613	Eh

Report data

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