Resmethrin_RR_CONF783_gas

Title:	Resmethrin_RR_CONF783_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409518
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_CONF783_gas
O	1.569310	-1.682779	0.682526
O	1.459422	-1.121797	-1.482046
O	-2.781111	-2.335906	1.255133
C	2.286975	1.678685	-0.339830
C	3.466910	1.012066	-0.980949
C	2.656727	0.262027	0.057022
C	2.507461	2.740083	0.712285
C	1.064447	1.942602	-1.185113
C	4.859292	1.390180	-0.679560
C	1.839334	-0.897252	-0.360657
C	5.869057	1.502582	-1.545970
C	7.239139	1.893379	-1.076840
C	5.764869	1.264158	-3.021672
C	0.750648	-2.834697	0.455520
C	-0.699353	-2.508226	0.504468
C	-1.501308	-1.852841	-0.485060
C	-1.540601	-2.769591	1.532418
C	-2.751690	-1.775629	0.026882
C	-4.018910	-1.196422	-0.488789
C	-4.551915	-0.090925	0.390531
C	-5.725325	-0.258137	1.112748
C	-3.860042	1.111205	0.504216
C	-6.204452	0.754514	1.932341
C	-4.335529	2.125047	1.319060
C	-5.510562	1.948974	2.037695
H	3.277856	0.673162	-1.993216
H	3.100477	0.164581	1.041748
H	2.721203	3.703011	0.245020
H	3.332669	2.510563	1.384626
H	1.612175	2.857028	1.325349
H	0.949727	1.232714	-1.999869
H	1.130608	2.941481	-1.619952
H	0.157169	1.905907	-0.577748
H	5.081046	1.589352	0.364799
H	7.972039	1.117439	-1.312308
H	7.580557	2.804430	-1.574874
H	7.271693	2.068291	-0.002050
H	6.052126	2.161443	-3.575481
H	6.452938	0.474761	-3.333627
H	4.768523	0.981044	-3.351531
H	1.008796	-3.523162	1.259908
H	1.015998	-3.306308	-0.491865
H	-1.175602	-1.490639	-1.445800
H	-1.395608	-3.246580	2.488694
H	-4.776114	-1.979056	-0.594375
H	-3.825599	-0.819502	-1.495423
H	-6.270616	-1.191263	1.036782
H	-2.936068	1.249248	-0.045894
H	-7.120074	0.607120	2.490021
H	-3.787737	3.055312	1.395496
H	-5.881735	2.739916	2.676079

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	1.333490
O1	C14	1.431312
O2	C10	1.205100
O3	C17	1.343069
O3	C18	1.350325
C4	C8	1.509546
C4	C7	1.510671
C4	C5	1.499220
C4	C6	1.516947
C5	C6	1.515368
C5	C9	1.473952
C5	H26	1.084104
C6	H27	1.084479
C6	C10	1.478687
C7	H28	1.091445
C7	H30	1.091357
C7	H29	1.088894
C8	H32	1.091431
C8	H33	1.092425
C8	H31	1.086706
C9	C11	1.335262
C9	H34	1.086062
C11	C12	1.499977
C11	C13	1.498465
C12	H37	1.089416
C12	H36	1.092986
C12	H35	1.093010
C13	H39	1.092658
C13	H40	1.087045
C13	H38	1.092859
C14	H42	1.091039
C14	C15	1.487105
C14	H41	1.089800
C15	C17	1.353769
C15	C16	1.432420
C16	H43	1.077170
C16	C18	1.353330
C17	H44	1.078427
C18	C19	1.485680
C19	H46	1.092131
C19	H45	1.094085
C19	C20	1.509775
C20	C22	1.391664
C20	C21	1.387966
C21	C23	1.388077
C21	H47	1.083438
C22	C24	1.384895
C22	H48	1.084161
C23	H49	1.082172
C23	C25	1.385394
C24	H50	1.082271
C24	C25	1.388575
C25	H51	1.082078

Total SCF energy

	Value	Units
Total Energy	-1079.73367394	Eh
Nuclear Repulsion	2075.28867675	Eh
Electronic Energy	-3155.02235069	Eh
One Electron Energy	-5588.86193567	Eh
Two Electron Energy	2433.83958498	Eh
Potential Energy	-2154.64737660	Eh
Kinetic Energy	1074.91370266	Eh
Virial Ratio	2.00448405
Dispersion correction	-0.022321199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.56863	-24.33917	0.22946
y	17.82794	-17.61363	0.21431
z	-7.55276	7.85973	0.30698
μ [Debye]			1.11612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73367394	Eh
Final Single Point Energy	-1079.75599514
Nuclear Repulsion	2075.28867675	Eh
Dispersion correction	-0.022321199	Eh

Report data

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