Phenothrin_RS_CONF227_gas

Title:	Phenothrin_RS_CONF227_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462047
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF227_gas
O	-1.522701	2.323199	0.240232
O	-0.518023	0.510038	1.073774
O	3.537236	0.803074	-1.731743
C	-2.837366	-1.014027	-0.346399
C	-3.349128	-0.788247	1.043658
C	-2.771166	0.379144	0.251782
C	-3.860692	-1.191870	-1.443403
C	-1.591117	-1.834495	-0.568617
C	-2.696066	-1.348490	2.243423
C	-1.486010	1.030220	0.580759
C	-3.292303	-2.096812	3.175612
C	-2.517706	-2.597607	4.359107
C	-4.731891	-2.514869	3.159421
C	-0.305664	3.066895	0.347309
C	0.590593	2.786860	-0.825882
C	1.674989	1.930197	-0.694002
C	0.303532	3.351158	-2.065041
C	2.449558	1.619008	-1.804897
C	1.094225	3.053239	-3.162018
C	2.162534	2.178427	-3.041248
C	3.514195	-0.336724	-0.982260
C	4.732865	-0.763442	-0.471237
C	2.362738	-1.084812	-0.768703
C	4.797868	-1.941057	0.255268
C	2.442238	-2.254658	-0.028622
C	3.653564	-2.690653	0.485836
H	-4.429701	-0.722765	1.112556
H	-3.509428	1.073497	-0.131759
H	-4.761989	-0.604942	-1.261704
H	-4.158670	-2.238790	-1.525326
H	-3.454669	-0.884852	-2.409059
H	-1.103047	-1.543935	-1.501260
H	-1.865611	-2.887257	-0.654869
H	-0.862661	-1.747468	0.231904
H	-1.644076	-1.130428	2.375088
H	-2.523346	-3.689907	4.401608
H	-2.960775	-2.248074	5.295314
H	-1.479813	-2.268164	4.338006
H	-5.280212	-2.171051	2.285619
H	-5.252940	-2.146811	4.046548
H	-4.812113	-3.604130	3.184332
H	0.197408	2.857770	1.292572
H	-0.620209	4.110231	0.353022
H	1.896041	1.489470	0.269490
H	-0.539709	4.022313	-2.171198
H	0.874279	3.495583	-4.124540
H	2.778613	1.930014	-3.895324
H	5.620856	-0.171461	-0.650103
H	1.407685	-0.762937	-1.161566
H	5.750590	-2.268544	0.650097
H	1.541017	-2.828762	0.142716
H	3.705262	-3.604556	1.061785

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	1.337572
O1	C14	1.430290
O2	C10	1.204430
O3	C18	1.361669
O3	C21	1.364330
C4	C6	1.517606
C4	C7	1.510709
C4	C5	1.498378
C4	C8	1.508537
C5	C6	1.524437
C5	C9	1.476414
C5	H27	1.084746
C6	C10	1.477752
C6	H28	1.083633
C7	H31	1.091607
C7	H29	1.090796
C7	H30	1.091579
C8	H32	1.091998
C8	H33	1.091373
C8	H34	1.085843
C9	H35	1.082391
C9	C11	1.335837
C11	C12	1.500485
C11	C13	1.499149
C12	H36	1.093141
C12	H38	1.089128
C12	H37	1.093145
C13	H39	1.087381
C13	H41	1.092495
C13	H40	1.092682
C14	H43	1.089734
C14	C15	1.502689
C14	H42	1.091026
C15	C16	1.388229
C15	C17	1.391528
C16	C18	1.389562
C16	H44	1.082322
C17	C19	1.384670
C17	H45	1.082947
C18	C20	1.387046
C19	C20	1.386061
C19	H46	1.081893
C20	H47	1.081993
C21	C22	1.388665
C21	C23	1.389639
C22	H48	1.082110
C22	C24	1.385212
C23	H49	1.081698
C23	C25	1.386571
C24	H50	1.082043
C24	C26	1.387259
C25	H51	1.082197
C25	C26	1.386387
C26	H52	1.081484

Total SCF energy

	Value	Units
Total Energy	-1117.84497384	Eh
Nuclear Repulsion	2287.76684269	Eh
Electronic Energy	-3405.61181653	Eh
One Electron Energy	-6064.42835567	Eh
Two Electron Energy	2658.81653914	Eh
Potential Energy	-2230.69836398	Eh
Kinetic Energy	1112.85339014	Eh
Virial Ratio	2.00448539
Dispersion correction	-0.025670980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.05204	23.18585	-0.86619
y	-17.53372	17.55954	0.02582
z	10.73878	-10.84732	-0.10854
μ [Debye]			2.21987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84497384	Eh
Final Single Point Energy	-1117.87064482
Nuclear Repulsion	2287.76684269	Eh
Dispersion correction	-0.025670980	Eh

Report data

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