Phenothrin_RR_CONF51_gas

Title:	Phenothrin_RR_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417557
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF51_gas
O	0.692214	-2.110633	-1.484092
O	0.039498	-3.058473	0.433570
O	2.645450	2.228394	0.391273
C	-2.843798	-2.453710	-0.670054
C	-2.423266	-1.433984	0.335711
C	-1.509552	-1.756555	-0.841381
C	-3.889295	-2.102635	-1.702650
C	-2.905095	-3.899529	-0.240038
C	-3.044319	-0.102198	0.478437
C	-0.212620	-2.394868	-0.537369
C	-2.784258	0.772736	1.454781
C	-3.520095	2.076047	1.543527
C	-1.767789	0.552892	2.535167
C	2.054449	-2.383254	-1.162593
C	2.554646	-1.400503	-0.140493
C	2.391774	-0.041130	-0.384124
C	3.130920	-1.824195	1.047453
C	2.776532	0.884596	0.573560
C	3.551940	-0.889230	1.981940
C	3.365948	0.464114	1.759101
C	1.571546	2.747558	-0.270460
C	0.293371	2.205753	-0.188358
C	1.795814	3.902904	-1.007158
C	-0.751011	2.824160	-0.859200
C	0.739508	4.517454	-1.660540
C	-0.537312	3.979486	-1.596315
H	-2.066242	-1.871540	1.261744
H	-1.472461	-1.023398	-1.639069
H	-3.794356	-1.083070	-2.075255
H	-4.893608	-2.214412	-1.289879
H	-3.807729	-2.768769	-2.562878
H	-3.897826	-4.122111	0.155506
H	-2.177484	-4.141812	0.530051
H	-2.731023	-4.564904	-1.087865
H	-3.792780	0.173965	-0.258100
H	-4.055384	2.157903	2.493044
H	-4.248103	2.194305	0.741296
H	-2.829219	2.921889	1.502252
H	-1.147416	-0.327263	2.378958
H	-2.252255	0.455229	3.510248
H	-1.100193	1.414582	2.608396
H	2.588748	-2.273732	-2.106901
H	2.183867	-3.410234	-0.815946
H	1.944756	0.290799	-1.313368
H	3.232703	-2.882068	1.250881
H	4.003199	-1.218513	2.908403
H	3.669409	1.197377	2.494537
H	0.102540	1.307060	0.383752
H	2.795144	4.314728	-1.058621
H	-1.738919	2.387199	-0.795067
H	0.921287	5.419013	-2.230598
H	-1.358004	4.456575	-2.114586

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	C14	1.425962
O1	C10	1.340074
O2	C10	1.202771
O3	C18	1.362426
O3	C21	1.364072
C4	C6	1.515121
C4	C5	1.492733
C4	C8	1.509657
C4	C7	1.510818
C5	C6	1.524622
C5	H27	1.084647
C5	C9	1.476391
C6	H28	1.084067
C6	C10	1.477125
C7	H29	1.089661
C7	H30	1.091567
C7	H31	1.091045
C8	H32	1.091564
C8	H33	1.086810
C8	H34	1.091712
C9	C11	1.336559
C9	H35	1.085793
C11	C12	1.499317
C11	C13	1.499591
C12	H38	1.092914
C12	H36	1.093077
C12	H37	1.089750
C13	H39	1.088089
C13	H40	1.093174
C13	H41	1.092500
C14	C15	1.503557
C14	H43	1.091605
C14	H42	1.090499
C15	C17	1.386659
C15	C16	1.390604
C16	H44	1.083280
C16	C18	1.386422
C17	H45	1.082053
C17	C19	1.387330
C18	C20	1.389145
C19	H46	1.081848
C19	C20	1.384121
C20	H47	1.081956
C21	C22	1.390692
C21	C23	1.388468
C22	C24	1.386791
C22	H48	1.082301
C23	H49	1.082085
C23	C25	1.385771
C24	C26	1.387005
C24	H50	1.082132
C25	H51	1.082044
C25	C26	1.387013
C26	H52	1.081552

Total SCF energy

	Value	Units
Total Energy	-1117.84685091	Eh
Nuclear Repulsion	2355.67804910	Eh
Electronic Energy	-3473.52490001	Eh
One Electron Energy	-6199.97888829	Eh
Two Electron Energy	2726.45398828	Eh
Potential Energy	-2230.70924239	Eh
Kinetic Energy	1112.86239148	Eh
Virial Ratio	2.00447895
Dispersion correction	-0.028406464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.57129	24.15893	-0.41237
y	-3.10583	3.31273	0.20690
z	2.84136	-3.16973	-0.32837
μ [Debye]			1.43938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84685091	Eh
Final Single Point Energy	-1117.87525737
Nuclear Repulsion	2355.6780491	Eh
Dispersion correction	-0.028406464	Eh

Report data

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