Resmethrin_RR_CONF1072_water

Title:	Resmethrin_RR_CONF1072_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409246
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_CONF1072_water
O	1.073328	-1.030375	0.152347
O	2.932168	-0.745067	1.356024
O	-2.545715	-3.481963	0.062463
C	4.095709	-0.018306	-1.485713
C	3.892295	1.224239	-0.673308
C	2.751676	0.234887	-0.822546
C	4.112777	0.069403	-2.992731
C	5.026623	-1.080467	-0.953811
C	3.753638	2.561293	-1.283405
C	2.298336	-0.545569	0.342436
C	4.363221	3.685444	-0.892188
C	4.107363	4.980302	-1.603831
C	5.326867	3.787213	0.250750
C	0.502647	-1.823954	1.209342
C	-0.852929	-2.236498	0.773754
C	-2.026506	-1.417963	0.680326
C	-1.232102	-3.473923	0.384263
C	-3.023742	-2.222467	0.244748
C	-4.460734	-1.995375	-0.068490
C	-4.937119	-0.669922	0.458519
C	-5.067036	0.430239	-0.381825
C	-5.235508	-0.520815	1.811276
C	-5.494460	1.655642	0.115487
C	-5.662118	0.700392	2.311241
C	-5.793881	1.793671	1.463258
H	4.374707	1.196762	0.298018
H	1.959168	0.520007	-1.505661
H	3.383107	0.774928	-3.387246
H	3.897040	-0.906077	-3.432112
H	5.099479	0.377920	-3.343843
H	6.030319	-0.915407	-1.350034
H	4.708428	-2.074696	-1.273591
H	5.103984	-1.082969	0.130919
H	3.077179	2.627807	-2.130696
H	3.726993	5.737335	-0.912994
H	5.030353	5.385754	-2.026276
H	3.385787	4.871027	-2.413191
H	4.932199	4.447703	1.026882
H	5.563257	2.832125	0.715209
H	6.266012	4.234331	-0.083587
H	0.454006	-1.231398	2.124965
H	1.128078	-2.697916	1.399965
H	-2.104159	-0.368594	0.917702
H	-0.701209	-4.409545	0.300474
H	-5.056087	-2.804385	0.364121
H	-4.615302	-2.044422	-1.150515
H	-4.837119	0.328015	-1.435780
H	-5.136163	-1.370193	2.477075
H	-5.594603	2.501405	-0.552415
H	-5.895030	0.798895	3.363665
H	-6.130046	2.746053	1.852102

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	1.439682
O1	C10	1.331096
O2	C10	1.211983
O3	C17	1.352479
O3	C18	1.359437
C4	C7	1.509665
C4	C8	1.509207
C4	C6	1.519974
C4	C5	1.498432
C5	H26	1.084874
C5	C9	1.476197
C5	C6	1.517268
C6	H27	1.084439
C6	C10	1.473707
C7	H30	1.091807
C7	H28	1.088956
C7	H29	1.091402
C8	H32	1.091787
C8	H33	1.087488
C8	H31	1.091624
C9	C11	1.337295
C9	H34	1.086243
C11	C13	1.498425
C11	C12	1.499519
C12	H36	1.093052
C12	H37	1.089806
C12	H35	1.093177
C13	H40	1.092561
C13	H39	1.088024
C13	H38	1.092882
C14	H41	1.091721
C14	C15	1.482402
C14	H42	1.091472
C15	C17	1.351553
C15	C16	1.433880
C16	C18	1.353305
C16	H43	1.078681
C17	H44	1.079007
C18	C19	1.488165
C19	H46	1.094109
C19	H45	1.093661
C19	C20	1.503831
C20	C21	1.390471
C20	C22	1.393277
C21	C23	1.389828
C21	H47	1.083574
C22	C24	1.386834
C22	H48	1.083790
C23	H49	1.082329
C23	C25	1.387513
C24	C25	1.389855
C24	H50	1.082380
C25	H51	1.082238

Solvation input


CPCM Dielectric	-0.03052497Eh
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	-1079.74240427	Eh
Nuclear Repulsion	2013.49916824	Eh
Electronic Energy	-3093.24157251	Eh
One Electron Energy	-5466.03445004	Eh
Two Electron Energy	2372.79287752	Eh
Potential Energy	-2154.58662757	Eh
Kinetic Energy	1074.84422330	Eh
Virial Ratio	2.00455711
Dispersion correction	-0.021011012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.69295	-26.17320	-0.48025
y	18.41057	-18.05785	0.35273
z	-9.50380	8.68532	-0.81848
μ [Debye]			2.57334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74240427	Eh
Final Single Point Energy	-1079.76341528
CPCM Dielectric	-0.03052497	Eh
Nuclear Repulsion	2013.49916824	Eh
Dispersion correction	-0.021011012	Eh

Report data

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