Resmethrin_RR_CONF439_gas

Title:	Resmethrin_RR_CONF439_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405419
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_CONF439_gas
O	0.917491	-1.440979	-1.205635
O	2.267287	-1.673080	0.563645
O	-1.720486	-1.877867	2.303632
C	4.101267	0.242684	-1.122616
C	3.406774	1.013127	-0.042649
C	2.593208	0.140612	-0.964339
C	4.577196	0.984631	-2.348098
C	4.994703	-0.911062	-0.737735
C	3.236171	2.488855	-0.089258
C	1.940020	-1.074588	-0.428709
C	4.189927	3.374340	0.201067
C	3.928155	4.849280	0.161379
C	5.579839	2.980692	0.598280
C	0.138390	-2.560153	-0.771162
C	-0.819359	-2.184163	0.301984
C	-2.079522	-1.521208	0.150077
C	-0.661979	-2.365498	1.633281
C	-2.580701	-1.362171	1.397012
C	-3.830483	-0.748500	1.925551
C	-4.722403	-0.269543	0.813437
C	-4.552461	0.996264	0.262896
C	-5.711402	-1.096629	0.293349
C	-5.356294	1.428735	-0.781268
C	-6.518766	-0.667950	-0.749516
C	-6.343058	0.597235	-1.290003
H	3.528762	0.592524	0.952641
H	2.021470	0.649476	-1.733300
H	5.556269	1.433186	-2.167804
H	3.901943	1.788096	-2.638787
H	4.674949	0.303310	-3.195061
H	4.686104	-1.394052	0.185516
H	6.017801	-0.553126	-0.603812
H	5.015310	-1.668470	-1.523699
H	2.251528	2.860190	-0.359676
H	4.099334	5.304891	1.139988
H	4.603433	5.350044	-0.537035
H	2.905747	5.076231	-0.138279
H	5.736014	1.903856	0.579562
H	6.318102	3.439963	-0.064084
H	5.808328	3.334413	1.607054
H	0.787908	-3.374686	-0.447454
H	-0.393481	-2.887555	-1.664029
H	-2.546506	-1.208420	-0.769840
H	0.134848	-2.795324	2.217525
H	-3.579428	0.084982	2.589696
H	-4.364760	-1.474976	2.545578
H	-3.781788	1.649358	0.654902
H	-5.851642	-2.087120	0.709692
H	-5.213306	2.417740	-1.196735
H	-7.287428	-1.322516	-1.139093
H	-6.973783	0.935079	-2.101643

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	1.335448
O1	C14	1.431194
O2	C10	1.204186
O3	C17	1.344467
O3	C18	1.351988
C4	C8	1.509136
C4	C7	1.509569
C4	C6	1.519774
C4	C5	1.497408
C5	H26	1.087378
C5	C6	1.507543
C5	C9	1.486288
C6	C10	1.479954
C6	H27	1.084955
C7	H28	1.091921
C7	H30	1.091375
C7	H29	1.089047
C8	H32	1.092146
C8	H31	1.086695
C8	H33	1.091710
C9	H34	1.086525
C9	C11	1.333425
C11	C12	1.498515
C11	C13	1.498196
C12	H35	1.092959
C12	H36	1.092953
C12	H37	1.089321
C13	H40	1.093138
C13	H38	1.088263
C13	H39	1.093018
C14	H41	1.090928
C14	C15	1.486706
C14	H42	1.089629
C15	C16	1.431990
C15	C17	1.352776
C16	C18	1.353263
C16	H43	1.078034
C17	H44	1.077509
C18	C19	1.489262
C19	H45	1.094902
C19	C20	1.503901
C19	H46	1.094373
C20	C21	1.390771
C20	C22	1.390209
C21	H47	1.083576
C21	C23	1.386888
C22	C24	1.386784
C22	H48	1.083550
C23	H49	1.082215
C23	C25	1.387050
C24	H50	1.082159
C24	C25	1.386972
C25	H51	1.081994

Total SCF energy

	Value	Units
Total Energy	-1079.73280463	Eh
Nuclear Repulsion	2057.96013731	Eh
Electronic Energy	-3137.69294194	Eh
One Electron Energy	-5554.33536572	Eh
Two Electron Energy	2416.64242377	Eh
Potential Energy	-2154.64205340	Eh
Kinetic Energy	1074.90924877	Eh
Virial Ratio	2.00448741
Dispersion correction	-0.022847854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.50399	-26.62810	-0.12411
y	17.81944	-17.33457	0.48487
z	-6.66131	6.13074	-0.53058
μ [Debye]			1.85397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73280463	Eh
Final Single Point Energy	-1079.75565249
Nuclear Repulsion	2057.96013731	Eh
Dispersion correction	-0.022847854	Eh

Report data

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