Resmethrin_RR_CONF130_water

Title:	Resmethrin_RR_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416040
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_CONF130_water
O	1.706473	-1.909986	-0.567669
O	1.978489	-1.711139	1.642939
O	-2.526669	-2.483767	-0.625121
C	1.322788	1.192876	-0.189268
C	2.497874	0.836655	-1.052782
C	2.358946	0.186173	0.296883
C	1.311906	2.522407	0.523112
C	-0.054421	0.739135	-0.610319
C	3.620041	1.785917	-1.277073
C	2.002546	-1.226385	0.531385
C	3.668525	2.684322	-2.264424
C	4.843954	3.596811	-2.434778
C	2.573975	2.862203	-3.270717
C	1.049615	-3.188491	-0.432215
C	-0.401769	-2.968750	-0.199160
C	-1.061960	-2.642254	1.030036
C	-1.345313	-2.858117	-1.163901
C	-2.343179	-2.344191	0.713440
C	-3.457944	-1.758418	1.504253
C	-3.343772	-0.251053	1.487173
C	-2.656819	0.409040	2.502144
C	-3.839154	0.490966	0.418180
C	-2.464197	1.783141	2.450896
C	-3.647122	1.865403	0.363989
C	-2.956208	2.515358	1.378257
H	2.247368	0.208795	-1.902819
H	3.007594	0.569709	1.078024
H	0.978266	3.312947	-0.153027
H	2.292797	2.803637	0.904998
H	0.618950	2.498343	1.367167
H	-0.551808	1.546172	-1.152185
H	-0.673111	0.499542	0.257400
H	-0.040287	-0.127281	-1.268480
H	4.452189	1.738209	-0.580285
H	5.597669	3.446188	-1.662141
H	5.321143	3.445351	-3.406382
H	4.533204	4.644266	-2.405232
H	2.190493	3.885188	-3.242359
H	2.950153	2.704668	-4.284811
H	1.733291	2.187542	-3.115909
H	1.515587	-3.781708	0.353781
H	1.220832	-3.689684	-1.382732
H	-0.633206	-2.611385	2.018574
H	-1.321801	-3.011082	-2.231779
H	-3.392963	-2.125681	2.528860
H	-4.421658	-2.078963	1.103545
H	-2.263390	-0.159000	3.337089
H	-4.377785	-0.007382	-0.379220
H	-1.928475	2.281612	3.248585
H	-4.037024	2.429398	-0.473644
H	-2.805325	3.586113	1.334804

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	1.443740
O1	C10	1.327738
O2	C10	1.212896
O3	C18	1.358269
O3	C17	1.351304
C4	C6	1.524276
C4	C5	1.501125
C4	C7	1.508395
C4	C8	1.509924
C5	C9	1.486830
C5	H26	1.086059
C5	C6	1.504667
C6	C10	1.475579
C6	H27	1.085369
C7	H30	1.092335
C7	H29	1.089529
C7	H28	1.092444
C8	H33	1.088142
C8	H32	1.092300
C8	H31	1.091935
C9	C11	1.335793
C9	H34	1.086398
C11	C12	1.497762
C11	C13	1.497433
C12	H37	1.092978
C12	H36	1.093007
C12	H35	1.089836
C13	H39	1.093030
C13	H38	1.092868
C13	H40	1.088982
C14	H42	1.088114
C14	H41	1.089415
C14	C15	1.486310
C15	C16	1.432960
C15	C17	1.353972
C16	C18	1.352995
C16	H43	1.077957
C17	H44	1.079034
C18	C19	1.487016
C19	H46	1.091815
C19	C20	1.511779
C19	H45	1.090378
C20	C22	1.392387
C20	C21	1.392046
C21	C23	1.388482
C21	H47	1.083785
C22	C24	1.388845
C22	H48	1.083661
C23	H49	1.082487
C23	C25	1.388802
C24	H50	1.082471
C24	C25	1.388720
C25	H51	1.082206

Solvation input


CPCM Dielectric	-0.02992936Eh
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	-1079.73596703	Eh
Nuclear Repulsion	2217.93740744	Eh
Electronic Energy	-3297.67337447	Eh
One Electron Energy	-5875.26302310	Eh
Two Electron Energy	2577.58964862	Eh
Potential Energy	-2154.59027599	Eh
Kinetic Energy	1074.85430896	Eh
Virial Ratio	2.00454169
Dispersion correction	-0.028866998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.26136	-11.70689	-0.44553
y	22.49541	-21.82517	0.67023
z	-9.52552	8.33054	-1.19498
μ [Debye]			3.66202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73596703	Eh
Final Single Point Energy	-1079.76483403
CPCM Dielectric	-0.02992936	Eh
Nuclear Repulsion	2217.93740744	Eh
Dispersion correction	-0.028866998	Eh

Report data

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