Resmethrin_RR_CONF541_water

Title:	Resmethrin_RR_CONF541_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415959
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_CONF541_water
O	1.276254	-1.933215	-0.847697
O	2.178236	-1.220733	1.070920
O	-2.195688	-1.903425	1.850610
C	4.089269	0.175767	-1.056709
C	3.245838	1.171590	-0.318542
C	2.582856	-0.021532	-0.958718
C	4.617157	0.539932	-2.421778
C	5.031891	-0.700870	-0.271280
C	2.976670	2.528208	-0.853912
C	2.008552	-1.090886	-0.121617
C	3.528803	3.657270	-0.400747
C	3.180791	4.987326	-0.996449
C	4.528611	3.709156	0.712688
C	0.646546	-3.038210	-0.171847
C	-0.655259	-2.645017	0.432353
C	-1.940787	-2.701220	-0.197677
C	-0.877723	-2.151822	1.673649
C	-2.839853	-2.244908	0.703906
C	-4.306453	-2.020717	0.647035
C	-4.646603	-0.556523	0.502106
C	-4.516839	0.069123	-0.735500
C	-5.063788	0.196079	1.594407
C	-4.803046	1.417965	-0.880123
C	-5.350019	1.548519	1.453231
C	-5.220289	2.163285	0.216328
H	3.334093	1.106528	0.761727
H	2.048489	0.160621	-1.885402
H	5.522214	1.144029	-2.329288
H	3.898845	1.107420	-3.012862
H	4.875890	-0.358303	-2.985420
H	4.705815	-0.876532	0.751941
H	6.013356	-0.225600	-0.220250
H	5.163840	-1.670064	-0.756359
H	2.276504	2.596238	-1.681624
H	2.771482	5.659891	-0.238191
H	4.069232	5.481769	-1.397357
H	2.450059	4.901686	-1.800300
H	4.162084	4.326733	1.536511
H	4.783411	2.730517	1.115061
H	5.455000	4.176527	0.369320
H	1.322355	-3.465807	0.568488
H	0.490923	-3.782642	-0.950379
H	-2.162470	-3.048190	-1.194771
H	-0.233396	-1.944290	2.512813
H	-4.784806	-2.429470	1.539898
H	-4.695372	-2.578934	-0.205460
H	-4.191951	-0.506983	-1.594272
H	-5.172753	-0.278629	2.562046
H	-4.703594	1.887633	-1.849956
H	-5.676817	2.121367	2.311411
H	-5.446141	3.215459	0.104190

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	1.331529
O1	C14	1.440250
O2	C10	1.211527
O3	C18	1.358856
O3	C17	1.352793
C4	C7	1.508209
C4	C6	1.522435
C4	C8	1.507955
C4	C5	1.499310
C5	C9	1.483066
C5	H26	1.085819
C5	C6	1.507618
C6	C10	1.474477
C6	H27	1.085113
C7	H28	1.092069
C7	H30	1.091541
C7	H29	1.089677
C8	H33	1.091810
C8	H31	1.088193
C8	H32	1.091677
C9	H34	1.086263
C9	C11	1.336035
C11	C12	1.498340
C11	C13	1.497346
C12	H36	1.092945
C12	H37	1.089716
C12	H35	1.093084
C13	H40	1.092947
C13	H39	1.088376
C13	H38	1.092899
C14	H41	1.089795
C14	C15	1.488071
C14	H42	1.088352
C15	C16	1.432717
C15	C17	1.354085
C16	H43	1.078762
C16	C18	1.352550
C17	H44	1.078157
C18	C19	1.484726
C19	H45	1.092293
C19	H46	1.090693
C19	C20	1.510156
C20	C22	1.390530
C20	C21	1.392817
C21	H47	1.083946
C21	C23	1.386436
C22	H48	1.083303
C22	C24	1.389587
C23	H49	1.082153
C23	C25	1.389892
C24	H50	1.082324
C24	C25	1.387334
C25	H51	1.081968

Solvation input


CPCM Dielectric	-0.03038305Eh
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	-1079.74027166	Eh
Nuclear Repulsion	2059.74841204	Eh
Electronic Energy	-3139.48868371	Eh
One Electron Energy	-5559.17405446	Eh
Two Electron Energy	2419.68537075	Eh
Potential Energy	-2154.60178451	Eh
Kinetic Energy	1074.86151285	Eh
Virial Ratio	2.00453897
Dispersion correction	-0.022008784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.58519	-24.57084	0.01435
y	18.27049	-18.31183	-0.04134
z	-8.00408	6.79621	-1.20787
μ [Debye]			3.07217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74027166	Eh
Final Single Point Energy	-1079.76228045
CPCM Dielectric	-0.03038305	Eh
Nuclear Repulsion	2059.74841204	Eh
Dispersion correction	-0.022008784	Eh

Report data

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