Resmethrin_RR_CONF153_water

Title:	Resmethrin_RR_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463143
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF153_water
O	1.618558	-1.839385	-0.590778
O	2.459871	-0.962250	1.287523
O	-1.843890	-0.189876	1.672115
C	4.888248	-0.259544	-0.603863
C	4.027186	0.938544	-0.414163
C	3.388507	-0.373711	-0.840131
C	5.734469	-0.366814	-1.849255
C	5.529412	-0.902087	0.600794
C	4.028727	2.089665	-1.353141
C	2.474236	-1.066217	0.080156
C	2.961323	2.844229	-1.627730
C	3.045966	4.001855	-2.573962
C	1.607305	2.602377	-1.034715
C	0.567075	-2.483915	0.147336
C	-0.506985	-1.520517	0.503161
C	-1.407670	-0.856929	-0.394021
C	-0.819700	-1.069658	1.738930
C	-2.196262	-0.062964	0.366650
C	-3.339879	0.832937	0.052737
C	-4.654665	0.252017	0.516089
C	-5.459326	-0.462486	-0.366618
C	-5.066210	0.386879	1.839822
C	-6.651501	-1.031016	0.061956
C	-6.254561	-0.185659	2.272436
C	-7.050679	-0.898243	1.385115
H	3.836689	1.191523	0.626312
H	3.102408	-0.439703	-1.883469
H	6.682548	0.157699	-1.715036
H	5.243258	0.050640	-2.728064
H	5.963977	-1.411743	-2.064770
H	5.639082	-1.978961	0.460057
H	4.976337	-0.735676	1.522187
H	6.529146	-0.487690	0.743588
H	4.973838	2.336528	-1.828874
H	2.789473	4.938013	-2.071527
H	4.041795	4.111033	-3.002811
H	2.333515	3.888097	-3.394913
H	0.885060	2.348045	-1.815122
H	1.593895	1.803317	-0.295459
H	1.231330	3.508540	-0.553410
H	0.962428	-2.982626	1.032924
H	0.193660	-3.250773	-0.529537
H	-1.462584	-0.967798	-1.465863
H	-0.418144	-1.275983	2.718760
H	-3.358841	0.984577	-1.026849
H	-3.180976	1.813540	0.509585
H	-5.151581	-0.572890	-1.399880
H	-4.457469	0.948393	2.538494
H	-7.268238	-1.578893	-0.638854
H	-6.560267	-0.073135	3.304695
H	-7.978268	-1.342868	1.721456

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	1.334214
O1	C14	1.437306
O2	C10	1.211920
O3	C18	1.358128
O3	C17	1.351831
C4	C7	1.509503
C4	C6	1.522524
C4	C8	1.508360
C4	C5	1.487558
C5	H26	1.087601
C5	C9	1.485517
C5	C6	1.520320
C6	C10	1.470505
C6	H27	1.083864
C7	H29	1.089891
C7	H30	1.091328
C7	H28	1.091779
C8	H33	1.091597
C8	H31	1.091555
C8	H32	1.087451
C9	C11	1.335709
C9	H34	1.086507
C11	C13	1.497840
C11	C12	1.497537
C12	H36	1.089728
C12	H35	1.092987
C12	H37	1.092926
C13	H40	1.092769
C13	H39	1.088658
C13	H38	1.093324
C14	C15	1.486052
C14	H42	1.088883
C14	H41	1.090542
C15	C17	1.352106
C15	C16	1.434056
C16	H43	1.078959
C16	C18	1.353099
C17	H44	1.078835
C18	C19	1.486284
C19	C20	1.510240
C19	H46	1.093409
C19	H45	1.090349
C20	C22	1.392776
C20	C21	1.391821
C21	H47	1.083756
C21	C23	1.388590
C22	H48	1.083516
C22	C24	1.388212
C23	H49	1.082436
C23	C25	1.388424
C24	H50	1.082440
C24	C25	1.388855
C25	H51	1.082238

Solvation input


CPCM Dielectric	-0.03001512Eh
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	-1079.73978457	Eh
Nuclear Repulsion	2083.40838860	Eh
Electronic Energy	-3163.14817317	Eh
One Electron Energy	-5606.32979356	Eh
Two Electron Energy	2443.18162039	Eh
Potential Energy	-2154.59935972	Eh
Kinetic Energy	1074.85957516	Eh
Virial Ratio	2.00454032
Dispersion correction	-0.023252142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.21858	-20.39275	-0.17417
y	10.82563	-10.71576	0.10987
z	-11.13107	9.75131	-1.37976
μ [Debye]			3.54592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73978457	Eh
Final Single Point Energy	-1079.76303671
CPCM Dielectric	-0.03001512	Eh
Nuclear Repulsion	2083.4083886	Eh
Dispersion correction	-0.023252142	Eh

Report data

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