Resmethrin_RR_CONF601_water

Title:	Resmethrin_RR_CONF601_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404994
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_CONF601_water
O	1.307514	-1.414555	-1.178141
O	2.175952	-1.687304	0.863801
O	-2.075484	-2.563007	1.359288
C	1.521968	1.595371	-0.247879
C	2.364805	1.266604	-1.435195
C	2.459867	0.396760	-0.198628
C	1.904390	2.750250	0.644663
C	0.028727	1.383987	-0.333956
C	3.537641	2.084376	-1.840428
C	1.975103	-0.991908	-0.109415
C	4.565432	1.620760	-2.556725
C	5.703806	2.506623	-2.959982
C	4.661393	0.201059	-3.025284
C	0.638580	-2.687873	-1.095189
C	-0.618885	-2.557577	-0.315472
C	-1.830503	-1.926368	-0.747603
C	-0.830616	-2.919701	0.970866
C	-2.678348	-1.951643	0.305532
C	-4.027335	-1.372029	0.527481
C	-3.933969	-0.091732	1.324565
C	-3.521296	1.085148	0.703535
C	-4.203838	-0.072471	2.688504
C	-3.384703	2.258666	1.429966
C	-4.066383	1.101577	3.419668
C	-3.656255	2.269834	2.793048
H	1.817193	0.817394	-2.258786
H	3.335154	0.551531	0.422595
H	2.983145	2.850671	0.762841
H	1.475692	2.618133	1.639751
H	1.521832	3.691005	0.243820
H	-0.379175	1.058899	0.625140
H	-0.257454	0.653933	-1.088436
H	-0.460454	2.324745	-0.594935
H	3.539626	3.130364	-1.547552
H	6.649269	2.132485	-2.559206
H	5.818004	2.529562	-4.046799
H	5.571104	3.531188	-2.613148
H	3.923265	-0.454923	-2.565727
H	4.526343	0.143494	-4.109152
H	5.652404	-0.209471	-2.817504
H	1.300222	-3.445532	-0.675824
H	0.433330	-2.955141	-2.130040
H	-2.032877	-1.501042	-1.718338
H	-0.220166	-3.427922	1.700732
H	-4.674620	-2.088956	1.037780
H	-4.472869	-1.174536	-0.448465
H	-3.300801	1.080484	-0.358097
H	-4.526501	-0.980363	3.184237
H	-3.065322	3.165178	0.931864
H	-4.280035	1.102068	4.480762
H	-3.549942	3.184447	3.361708

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	1.440726
O1	C10	1.329090
O2	C10	1.212875
O3	C17	1.351961
O3	C18	1.359269
C4	C5	1.492709
C4	C7	1.508848
C4	C6	1.522744
C4	C8	1.510583
C5	C9	1.486105
C5	H26	1.086265
C5	C6	1.514848
C6	H27	1.084435
C6	C10	1.473551
C7	H28	1.089845
C7	H30	1.091808
C7	H29	1.091530
C8	H31	1.091756
C8	H32	1.088172
C8	H33	1.091986
C9	H34	1.086219
C9	C11	1.335805
C11	C12	1.497753
C11	C13	1.498101
C12	H36	1.093041
C12	H35	1.092932
C12	H37	1.089788
C13	H39	1.093765
C13	H40	1.092616
C13	H38	1.089191
C14	H42	1.088337
C14	H41	1.089809
C14	C15	1.485313
C15	C17	1.353007
C15	C16	1.432892
C16	H43	1.078974
C16	C18	1.352247
C17	H44	1.078722
C18	C19	1.484917
C19	H46	1.090860
C19	C20	1.511033
C19	H45	1.092414
C20	C22	1.390514
C20	C21	1.393206
C21	H47	1.084298
C21	C23	1.386905
C22	C24	1.389922
C22	H48	1.083573
C23	H49	1.082531
C23	C25	1.389913
C24	C25	1.387689
C24	H50	1.082390
C25	H51	1.082217

Solvation input


CPCM Dielectric	-0.03135369Eh
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	-1079.73758133	Eh
Nuclear Repulsion	2163.62942013	Eh
Electronic Energy	-3243.36700146	Eh
One Electron Energy	-5766.56810589	Eh
Two Electron Energy	2523.20110442	Eh
Potential Energy	-2154.59984695	Eh
Kinetic Energy	1074.86226563	Eh
Virial Ratio	2.00453576
Dispersion correction	-0.026281800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.32879	-16.84452	-0.51573
y	17.16108	-16.49137	0.66971
z	-10.78259	9.35223	-1.43036
μ [Debye]			4.22307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73758133	Eh
Final Single Point Energy	-1079.76386313
CPCM Dielectric	-0.03135369	Eh
Nuclear Repulsion	2163.62942013	Eh
Dispersion correction	-0.026281800	Eh

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