Resmethrin_RR_CONF28_gas

Title:	Resmethrin_RR_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445564
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_CONF28_gas
O	1.969096	-2.245231	-0.726479
O	2.120231	-1.664713	1.429378
O	-2.334434	-2.153605	-0.827076
C	3.935921	0.666381	0.367432
C	2.523951	1.128756	0.492949
C	2.828229	-0.143753	-0.276789
C	4.845057	1.381830	-0.603935
C	4.656115	0.152979	1.589940
C	2.000309	2.325323	-0.212868
C	2.298345	-1.410197	0.265187
C	0.849969	2.381112	-0.887149
C	0.400799	3.648736	-1.548960
C	-0.077555	1.215090	-1.055686
C	1.099943	-3.334962	-0.402218
C	-0.301189	-2.847385	-0.271055
C	-0.939158	-2.291499	0.884021
C	-1.204978	-2.730238	-1.272367
C	-2.166880	-1.884860	0.486454
C	-3.274100	-1.178993	1.185252
C	-3.360648	0.278448	0.796082
C	-2.764277	1.256676	1.583052
C	-4.007584	0.664205	-0.373651
C	-2.815697	2.593235	1.216036
C	-4.058000	1.998798	-0.746235
C	-3.462807	2.968448	0.048321
H	2.083456	0.940138	1.469653
H	2.769580	-0.065042	-1.356030
H	5.313749	2.245589	-0.127860
H	4.311654	1.739269	-1.484623
H	5.643321	0.719309	-0.942542
H	5.427071	-0.568209	1.311701
H	3.989836	-0.328649	2.300730
H	5.150738	0.981933	2.099964
H	2.600160	3.228681	-0.138314
H	0.241336	3.496909	-2.619555
H	-0.555992	3.979939	-1.137749
H	1.121591	4.456652	-1.427301
H	0.108853	0.406550	-0.353239
H	-1.115183	1.526273	-0.924814
H	-0.000514	0.802838	-2.065666
H	1.433364	-3.845815	0.501604
H	1.194006	-4.026829	-1.238410
H	-0.518559	-2.199182	1.871348
H	-1.178067	-3.005403	-2.314671
H	-3.104248	-1.267333	2.259222
H	-4.225330	-1.678147	0.979676
H	-2.249350	0.970716	2.492444
H	-4.476440	-0.085494	-0.999149
H	-2.346180	3.341012	1.841387
H	-4.566097	2.282958	-1.658476
H	-3.506426	4.010779	-0.239422

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	1.337568
O1	C14	1.431113
O2	C10	1.204925
O3	C17	1.344046
O3	C18	1.351170
C4	C8	1.508903
C4	C6	1.516021
C4	C5	1.491041
C4	C7	1.510612
C5	C9	1.484638
C5	H26	1.087917
C5	C6	1.518012
C6	C10	1.475939
C6	H27	1.083696
C7	H30	1.091244
C7	H29	1.089905
C7	H28	1.091970
C8	H32	1.086791
C8	H31	1.091743
C8	H33	1.091761
C9	H34	1.086938
C9	C11	1.334560
C11	C12	1.498872
C11	C13	1.499437
C12	H37	1.089528
C12	H35	1.093002
C12	H36	1.092812
C13	H38	1.087160
C13	H40	1.093593
C13	H39	1.091162
C14	H42	1.089378
C14	H41	1.090429
C14	C15	1.489331
C15	C17	1.353951
C15	C16	1.431857
C16	H43	1.077145
C16	C18	1.353040
C17	H44	1.078349
C18	C19	1.487448
C19	C20	1.510986
C19	H45	1.090901
C19	H46	1.093734
C20	C22	1.391262
C20	C21	1.389932
C21	H47	1.083474
C21	C23	1.386988
C22	C24	1.386542
C22	H48	1.083108
C23	C25	1.386757
C23	H49	1.081980
C24	H50	1.082171
C24	C25	1.387730
C25	H51	1.082198

Total SCF energy

	Value	Units
Total Energy	-1079.73060044	Eh
Nuclear Repulsion	2234.79514338	Eh
Electronic Energy	-3314.52574383	Eh
One Electron Energy	-5908.10314340	Eh
Two Electron Energy	2593.57739957	Eh
Potential Energy	-2154.64683406	Eh
Kinetic Energy	1074.91623361	Eh
Virial Ratio	2.00447883
Dispersion correction	-0.028786227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.31837	-12.62435	-0.30598
y	16.61312	-16.40776	0.20536
z	-2.59874	2.10090	-0.49784
μ [Debye]			1.57436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73060044	Eh
Final Single Point Energy	-1079.75938667
Nuclear Repulsion	2234.79514338	Eh
Dispersion correction	-0.028786227	Eh

Report data

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