Resmethrin_RR_CONF58_water

Title:	Resmethrin_RR_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415955
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_CONF58_water
O	1.475262	-2.311481	-1.219616
O	1.973330	-1.862406	0.911783
O	-2.195150	-3.238684	1.268369
C	3.538109	0.584658	-0.297356
C	2.153856	1.029425	0.055986
C	2.346439	-0.214423	-0.791924
C	4.289581	1.339657	-1.366439
C	4.432418	0.058956	0.797348
C	1.499459	2.212678	-0.552626
C	1.940361	-1.520896	-0.248880
C	1.294769	3.379836	0.064407
C	0.577236	4.503403	-0.617935
C	1.733371	3.671289	1.465828
C	0.794400	-3.513290	-0.840242
C	-0.479343	-3.191429	-0.139698
C	-1.346198	-2.086852	-0.422546
C	-1.041456	-3.850120	0.896934
C	-2.363256	-2.156936	0.467942
C	-3.554330	-1.297380	0.710707
C	-3.299616	0.131157	0.304961
C	-2.332161	0.884755	0.969434
C	-4.013255	0.723425	-0.729777
C	-2.087430	2.199874	0.607657
C	-3.768894	2.042573	-1.097135
C	-2.804476	2.783490	-0.431353
H	1.876067	0.823046	1.085598
H	2.131999	-0.090122	-1.847734
H	5.064994	0.710600	-1.807080
H	4.778636	2.217567	-0.939339
H	3.641836	1.681598	-2.173233
H	3.882968	-0.370095	1.631666
H	5.036732	0.877704	1.192644
H	5.119310	-0.699308	0.416808
H	1.152337	2.105151	-1.576281
H	-0.300443	4.810597	-0.042527
H	1.215969	5.386940	-0.696968
H	0.246240	4.234208	-1.620666
H	2.276689	2.850744	1.931055
H	2.381920	4.550690	1.486728
H	0.873715	3.909115	2.098348
H	1.432447	-4.158559	-0.233338
H	0.609712	-4.023669	-1.785035
H	-1.213690	-1.327620	-1.177324
H	-0.750091	-4.723154	1.459620
H	-3.812450	-1.340063	1.772381
H	-4.420962	-1.687393	0.169436
H	-1.765223	0.437641	1.777787
H	-4.768828	0.150949	-1.254543
H	-1.338446	2.773295	1.138962
H	-4.334968	2.487775	-1.905163
H	-2.612739	3.810366	-0.715027

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	1.432425
O1	C10	1.335541
O2	C10	1.210312
O3	C18	1.356142
O3	C17	1.357508
C4	C6	1.517631
C4	C8	1.508154
C4	C5	1.496270
C4	C7	1.509196
C5	C9	1.482812
C5	H26	1.086214
C5	C6	1.517629
C6	C10	1.471961
C6	H27	1.084514
C7	H30	1.089685
C7	H29	1.091932
C7	H28	1.091395
C8	H32	1.091697
C8	H31	1.087229
C8	H33	1.091602
C9	H34	1.086244
C9	C11	1.335996
C11	C13	1.497096
C11	C12	1.497614
C12	H37	1.089722
C12	H35	1.093519
C12	H36	1.093098
C13	H39	1.092886
C13	H38	1.088542
C13	H40	1.093458
C14	H41	1.091700
C14	C15	1.488885
C14	H42	1.089601
C15	C16	1.432317
C15	C17	1.350722
C16	C18	1.353620
C16	H43	1.078741
C17	H44	1.078748
C18	C19	1.488767
C19	H45	1.093435
C19	H46	1.093680
C19	C20	1.506727
C20	C21	1.394777
C20	C22	1.389512
C21	H47	1.083865
C21	C23	1.385754
C22	H48	1.083512
C22	C24	1.390977
C23	C25	1.390793
C23	H49	1.082624
C24	C25	1.386480
C24	H50	1.082383
C25	H51	1.082455

Solvation input


CPCM Dielectric	-0.03168654Eh
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	-1079.73773481	Eh
Nuclear Repulsion	2204.79580671	Eh
Electronic Energy	-3284.53354152	Eh
One Electron Energy	-5849.23031870	Eh
Two Electron Energy	2564.69677718	Eh
Potential Energy	-2154.59596070	Eh
Kinetic Energy	1074.85822588	Eh
Virial Ratio	2.00453968
Dispersion correction	-0.026857815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.92608	-15.00644	-0.08036
y	23.74284	-22.98845	0.75439
z	-1.45537	0.51500	-0.94037
μ [Debye]			3.07112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73773481	Eh
Final Single Point Energy	-1079.76459263
CPCM Dielectric	-0.03168654	Eh
Nuclear Repulsion	2204.79580671	Eh
Dispersion correction	-0.026857815	Eh

Report data

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