Resmethrin_RS_CONF34_water

Title:	Resmethrin_RS_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408915
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_RS_CONF34_water
O	2.415685	2.177357	-0.202704
O	1.654317	0.760465	1.345460
O	-1.646048	1.691547	-1.332653
C	3.964817	-1.134918	0.547918
C	2.987308	-1.311115	-0.563281
C	3.425437	0.101335	-0.136417
C	3.605396	-1.487491	1.970429
C	5.412234	-1.434775	0.231974
C	1.601057	-1.792082	-0.353083
C	2.418189	1.003741	0.439409
C	0.629172	-1.713613	-1.266937
C	-0.734657	-2.270604	-1.002432
C	0.813533	-1.086018	-2.615324
C	1.392273	3.116268	0.149221
C	0.033783	2.621512	-0.216898
C	-1.119976	2.574016	0.626915
C	-0.348486	2.076798	-1.395056
C	-2.110852	2.003463	-0.096930
C	-3.504546	1.615631	0.235868
C	-3.641671	0.127644	0.461762
C	-3.008953	-0.475071	1.547746
C	-4.384243	-0.665165	-0.405444
C	-3.123514	-1.839109	1.765482
C	-4.497744	-2.034606	-0.191999
C	-3.869007	-2.625149	0.894118
H	3.421151	-1.587763	-1.519482
H	4.104893	0.588043	-0.826239
H	4.156808	-0.858778	2.671451
H	2.549803	-1.396584	2.205659
H	3.894978	-2.521662	2.164816
H	6.078916	-0.881375	0.895875
H	5.619130	-2.498291	0.364442
H	5.669634	-1.171826	-0.794534
H	1.374474	-2.270817	0.594296
H	-1.022500	-2.988425	-1.774571
H	-1.486000	-1.476641	-1.024713
H	-0.794634	-2.769785	-0.036460
H	1.670982	-0.416312	-2.662606
H	-0.073424	-0.518172	-2.901604
H	0.947695	-1.853478	-3.382886
H	1.654725	4.018671	-0.401115
H	1.436948	3.355504	1.213007
H	-1.191264	2.915154	1.647894
H	0.165754	1.901294	-2.326698
H	-4.187640	1.935438	-0.554706
H	-3.792150	2.156274	1.139446
H	-2.422733	0.130501	2.229595
H	-4.881428	-0.210497	-1.254081
H	-2.628671	-2.291313	2.615319
H	-5.079359	-2.638280	-0.876830
H	-3.956736	-3.690682	1.062105

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	1.432752
O1	C10	1.337793
O2	C10	1.209798
O3	C17	1.354983
O3	C18	1.356593
C4	C6	1.512470
C4	C8	1.511539
C4	C7	1.508983
C4	C5	1.490414
C5	H26	1.085852
C5	C9	1.482297
C5	C6	1.539216
C6	H27	1.083697
C6	C10	1.469851
C7	H30	1.091400
C7	H29	1.085299
C7	H28	1.091223
C8	H32	1.091522
C8	H33	1.090466
C8	H31	1.091550
C9	C11	1.336356
C9	H34	1.085382
C11	C13	1.498670
C11	C12	1.496740
C12	H35	1.092849
C12	H36	1.093339
C12	H37	1.088982
C13	H38	1.089018
C13	H40	1.093684
C13	H39	1.091374
C14	H42	1.091270
C14	H41	1.089074
C14	C15	1.491416
C15	C17	1.353107
C15	C16	1.430187
C16	H43	1.078821
C16	C18	1.353262
C17	H44	1.078518
C18	C19	1.484436
C19	H46	1.091542
C19	C20	1.511270
C19	H45	1.092658
C20	C21	1.393901
C20	C22	1.389966
C21	H47	1.084108
C21	C23	1.386049
C22	C24	1.390615
C22	H48	1.083559
C23	H49	1.082396
C23	C25	1.390286
C24	C25	1.386976
C24	H50	1.082447
C25	H51	1.082255

Solvation input


CPCM Dielectric	-0.03313635Eh
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	-1079.73625254	Eh
Nuclear Repulsion	2247.67705734	Eh
Electronic Energy	-3327.41330989	Eh
One Electron Energy	-5935.94799369	Eh
Two Electron Energy	2608.53468380	Eh
Potential Energy	-2154.61145533	Eh
Kinetic Energy	1074.87520279	Eh
Virial Ratio	2.00452243
Dispersion correction	-0.028823841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.47494	-10.08085	0.39409
y	-14.27998	14.55822	0.27824
z	-1.65356	0.93115	-0.72240
μ [Debye]			2.20799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73625254	Eh
Final Single Point Energy	-1079.76507638
CPCM Dielectric	-0.03313635	Eh
Nuclear Repulsion	2247.67705734	Eh
Dispersion correction	-0.028823841	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License