Resmethrin_RS_CONF46_gas

Title:	Resmethrin_RS_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404890
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_RS_CONF46_gas
O	1.653792	1.217161	-1.418138
O	2.780142	1.591260	0.474469
O	-1.274758	1.270633	1.852302
C	4.746659	-0.606595	-0.380790
C	3.539178	-1.399258	-0.005850
C	3.413262	-0.214880	-0.970930
C	5.456622	0.252560	0.637826
C	5.703112	-1.248157	-1.361304
C	2.931754	-1.355732	1.347641
C	2.624876	0.956322	-0.534992
C	1.652160	-1.626476	1.608720
C	1.113051	-1.591094	3.006199
C	0.647897	-1.963278	0.549650
C	0.722949	2.242621	-1.059826
C	-0.279750	1.767186	-0.066290
C	-1.534155	1.132321	-0.338942
C	-0.183121	1.815092	1.283370
C	-2.095462	0.855495	0.861556
C	-3.373898	0.208256	1.267248
C	-4.223757	-0.126601	0.072746
C	-4.265672	-1.418659	-0.435585
C	-4.962919	0.866529	-0.562377
C	-5.033492	-1.717030	-1.552446
C	-5.729296	0.573869	-1.679013
C	-5.766160	-0.720630	-2.177937
H	3.442142	-2.357398	-0.510112
H	3.255744	-0.484163	-2.009333
H	5.986647	1.067971	0.142619
H	4.795320	0.696413	1.374264
H	6.200708	-0.350634	1.162437
H	6.266996	-0.490350	-1.908656
H	6.420078	-1.884462	-0.838702
H	5.185187	-1.869207	-2.093974
H	3.584982	-1.100189	2.175245
H	0.297141	-0.868921	3.089583
H	1.877227	-1.321494	3.734239
H	0.701950	-2.562256	3.294543
H	1.071995	-1.986149	-0.451964
H	-0.160614	-1.228584	0.541208
H	0.188344	-2.935677	0.744615
H	0.232096	2.509189	-1.995148
H	1.250243	3.124049	-0.692726
H	-1.958403	0.915192	-1.306122
H	0.583699	2.179046	1.946084
H	-3.923455	0.870995	1.943429
H	-3.164533	-0.699273	1.842374
H	-3.691683	-2.201078	0.046449
H	-4.934348	1.879414	-0.178514
H	-5.059086	-2.729617	-1.933044
H	-6.301096	1.356860	-2.159560
H	-6.366202	-0.951148	-3.048148

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	1.338278
O1	C14	1.430533
O2	C10	1.202608
O3	C17	1.346028
O3	C18	1.351840
C4	C7	1.509892
C4	C6	1.509852
C4	C5	1.492282
C4	C8	1.512551
C5	C9	1.484182
C5	H26	1.087073
C5	C6	1.532966
C6	C10	1.477602
C6	H27	1.084254
C7	H28	1.091353
C7	H30	1.092119
C7	H29	1.084743
C8	H33	1.091217
C8	H32	1.091805
C8	H31	1.091710
C9	C11	1.333726
C9	H34	1.084867
C11	C13	1.497868
C11	C12	1.498278
C12	H37	1.093299
C12	H36	1.089354
C12	H35	1.092793
C13	H38	1.087940
C13	H39	1.092491
C13	H40	1.093051
C14	H42	1.090741
C14	C15	1.489482
C14	H41	1.089414
C15	C17	1.353962
C15	C16	1.432105
C16	H43	1.078225
C16	C18	1.353844
C17	H44	1.076878
C18	C19	1.489263
C19	C20	1.503737
C19	H46	1.094629
C19	H45	1.094740
C20	C21	1.389090
C20	C22	1.391420
C21	C23	1.387786
C21	H47	1.083513
C22	C24	1.385590
C22	H48	1.083560
C23	H49	1.082055
C23	C25	1.385949
C24	H50	1.082107
C24	C25	1.387808
C25	H51	1.081876

Total SCF energy

	Value	Units
Total Energy	-1079.72921762	Eh
Nuclear Repulsion	2182.11069789	Eh
Electronic Energy	-3261.83991552	Eh
One Electron Energy	-5802.69360443	Eh
Two Electron Energy	2540.85368892	Eh
Potential Energy	-2154.64135497	Eh
Kinetic Energy	1074.91213735	Eh
Virial Ratio	2.00448137
Dispersion correction	-0.027113668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.30030	-14.76417	-0.46388
y	-11.65820	11.28645	-0.37176
z	1.90914	-2.43529	-0.52615
μ [Debye]			2.01784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72921762	Eh
Final Single Point Energy	-1079.75633129
Nuclear Repulsion	2182.11069789	Eh
Dispersion correction	-0.027113668	Eh

Report data

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