Resmethrin_RS_CONF392_gas

Title:	Resmethrin_RS_CONF392_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409039
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_CONF392_gas
O	1.824977	2.004773	-0.181290
O	1.085740	0.198007	-1.270479
O	-2.130052	3.764971	0.773203
C	2.148157	-1.283649	1.270744
C	3.266326	-1.378920	0.277122
C	2.621219	-0.027308	0.563956
C	0.797504	-1.886679	0.971233
C	2.519707	-1.375050	2.732376
C	3.144497	-2.075665	-1.016286
C	1.765312	0.688642	-0.405208
C	4.040056	-2.918250	-1.538688
C	3.786119	-3.566898	-2.867855
C	5.344363	-3.306097	-0.909129
C	0.961872	2.849256	-0.949389
C	-0.390255	2.948514	-0.337008
C	-1.419549	1.952886	-0.285620
C	-0.887387	4.018311	0.325681
C	-2.446044	2.503891	0.402908
C	-3.788938	1.999611	0.803215
C	-3.930476	0.526690	0.532233
C	-3.276956	-0.399849	1.339999
C	-4.691008	0.063481	-0.533167
C	-3.384631	-1.757925	1.090059
C	-4.803579	-1.296842	-0.786394
C	-4.150749	-2.210921	0.024613
H	4.248584	-1.448910	0.731205
H	3.217460	0.641081	1.173993
H	0.524161	-1.858486	-0.078598
H	0.789580	-2.930645	1.289571
H	0.015157	-1.364238	1.525619
H	1.787616	-0.856779	3.354721
H	2.553864	-2.417315	3.055352
H	3.496884	-0.934645	2.935313
H	2.246784	-1.885878	-1.589804
H	4.577339	-3.324405	-3.582188
H	2.837484	-3.253557	-3.301389
H	3.771961	-4.656428	-2.778747
H	5.514143	-2.865467	0.070941
H	6.181633	-3.018396	-1.550587
H	5.404020	-4.391331	-0.792220
H	0.905515	2.498280	-1.980710
H	1.448191	3.824606	-0.949476
H	-1.388663	0.962103	-0.706273
H	-0.480100	4.992182	0.546639
H	-4.570229	2.553390	0.273196
H	-3.949200	2.200438	1.867478
H	-2.673395	-0.050882	2.169674
H	-5.200855	0.772668	-1.174272
H	-2.869718	-2.464981	1.727375
H	-5.401910	-1.640547	-1.619902
H	-4.237912	-3.271536	-0.170564

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	1.336376
O1	C14	1.431111
O2	C10	1.204672
O3	C18	1.351774
O3	C17	1.344869
C4	C6	1.517145
C4	C8	1.510884
C4	C5	1.498887
C4	C7	1.509177
C5	H26	1.084399
C5	C6	1.524891
C5	C9	1.474178
C6	H27	1.083694
C6	C10	1.477985
C7	H28	1.085199
C7	H30	1.091950
C7	H29	1.091452
C8	H33	1.090878
C8	H31	1.091730
C8	H32	1.091694
C9	C11	1.335994
C9	H34	1.082049
C11	C13	1.499329
C11	C12	1.500638
C12	H35	1.093208
C12	H36	1.089056
C12	H37	1.093259
C13	H38	1.087896
C13	H40	1.093142
C13	H39	1.093280
C14	H41	1.090864
C14	H42	1.089869
C14	C15	1.487653
C15	C17	1.353057
C15	C16	1.432956
C16	C18	1.353281
C16	H43	1.076826
C17	H44	1.078485
C18	C19	1.489264
C19	H46	1.094838
C19	C20	1.504314
C19	H45	1.094535
C20	C22	1.388542
C20	C21	1.392138
C21	C23	1.385076
C21	H47	1.083709
C22	H48	1.083469
C22	C24	1.388263
C23	H49	1.082236
C23	C25	1.388279
C24	C25	1.385446
C24	H50	1.082067
C25	H51	1.081941

Total SCF energy

	Value	Units
Total Energy	-1079.73044680	Eh
Nuclear Repulsion	2138.90715966	Eh
Electronic Energy	-3218.63760646	Eh
One Electron Energy	-5716.30701449	Eh
Two Electron Energy	2497.66940803	Eh
Potential Energy	-2154.63203310	Eh
Kinetic Energy	1074.90158629	Eh
Virial Ratio	2.00449237
Dispersion correction	-0.023901483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.74060	-17.50932	0.23129
y	-22.59411	22.57288	-0.02123
z	0.54836	-0.13063	0.41772
μ [Debye]			1.21486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7304468	Eh
Final Single Point Energy	-1079.75434829
Nuclear Repulsion	2138.90715966	Eh
Dispersion correction	-0.023901483	Eh

Report data

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