Phenothrin_RS_CONF48_gas

Title:	Phenothrin_RS_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462097
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_CONF48_gas
O	-1.857523	1.763149	-1.255100
O	-1.260425	-0.375492	-1.538382
O	3.549879	1.249387	-0.668831
C	-3.801632	-0.888154	0.245280
C	-2.633620	-0.913992	1.182282
C	-2.790906	0.242913	0.207594
C	-5.151744	-0.534126	0.821616
C	-3.875150	-1.899444	-0.870211
C	-1.558617	-1.930364	1.086774
C	-1.886227	0.462557	-0.941312
C	-1.463736	-2.995069	1.886570
C	-0.344381	-3.979418	1.728584
C	-2.436995	-3.319571	2.979384
C	-0.988371	2.191469	-2.306215
C	0.335911	2.635506	-1.752080
C	1.332964	1.704218	-1.483278
C	0.560564	3.979826	-1.476494
C	2.532259	2.120887	-0.921221
C	1.769633	4.389299	-0.937414
C	2.756788	3.462038	-0.646445
C	3.315906	0.087924	0.005903
C	4.208364	-0.951031	-0.225962
C	2.282072	-0.067092	0.921594
C	4.064799	-2.144760	0.460960
C	2.144877	-1.272514	1.593573
C	3.030582	-2.315470	1.369878
H	-2.869106	-0.612091	2.198832
H	-3.130965	1.169283	0.655437
H	-5.806037	-0.108926	0.058598
H	-5.073218	0.191318	1.632636
H	-5.642440	-1.424166	1.220556
H	-2.902465	-2.181978	-1.261563
H	-4.474575	-1.516124	-1.697986
H	-4.358915	-2.806511	-0.503214
H	-0.810759	-1.805867	0.314081
H	-0.730800	-4.980320	1.519321
H	0.242849	-4.061990	2.647948
H	0.332208	-3.703238	0.921398
H	-3.265176	-2.616906	3.045509
H	-1.938843	-3.346123	3.951970
H	-2.864665	-4.313499	2.826725
H	-1.501208	3.029681	-2.778094
H	-0.864467	1.404514	-3.050715
H	1.169949	0.657318	-1.707404
H	-0.211553	4.709639	-1.686007
H	1.942993	5.436762	-0.729540
H	3.700473	3.768317	-0.214666
H	5.010283	-0.813893	-0.939407
H	1.585946	0.737784	1.116750
H	4.764925	-2.949119	0.277329
H	1.328723	-1.392307	2.294065
H	2.916061	-3.251545	1.899267

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	1.338218
O1	C14	1.429589
O2	C10	1.204345
O3	C21	1.363454
O3	C18	1.363365
C4	C7	1.510067
C4	C6	1.517333
C4	C5	1.497629
C4	C8	1.507459
C5	C9	1.482486
C5	C6	1.520916
C5	H27	1.086265
C6	H28	1.083681
C6	C10	1.478740
C7	H29	1.091371
C7	H30	1.090958
C7	H31	1.091836
C8	H32	1.085863
C8	H33	1.091538
C8	H34	1.091552
C9	H35	1.082518
C9	C11	1.335018
C11	C13	1.498925
C11	C12	1.498952
C12	H36	1.093122
C12	H37	1.094023
C12	H38	1.088851
C13	H40	1.093062
C13	H39	1.088115
C13	H41	1.092748
C14	H43	1.090381
C14	H42	1.090078
C14	C15	1.502650
C15	C17	1.390544
C15	C16	1.390563
C16	C18	1.388463
C16	H44	1.082962
C17	H45	1.082907
C17	C19	1.385685
C18	C20	1.387300
C19	C20	1.385262
C19	H46	1.081871
C20	H47	1.082026
C21	C22	1.389126
C21	C23	1.389724
C22	H48	1.082074
C22	C24	1.384724
C23	C25	1.386874
C23	H49	1.081898
C24	C26	1.387400
C24	H50	1.082077
C25	C26	1.386460
C25	H51	1.082195
C26	H52	1.081482

Total SCF energy

	Value	Units
Total Energy	-1117.84480675	Eh
Nuclear Repulsion	2313.23794556	Eh
Electronic Energy	-3431.08275231	Eh
One Electron Energy	-6115.35044936	Eh
Two Electron Energy	2684.26769705	Eh
Potential Energy	-2230.69855792	Eh
Kinetic Energy	1112.85375118	Eh
Virial Ratio	2.00448492
Dispersion correction	-0.027253190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.00348	21.25879	-0.74469
y	-19.31755	19.55532	0.23778
z	11.78288	-11.36196	0.42092
μ [Debye]			2.25673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84480675	Eh
Final Single Point Energy	-1117.87205994
Nuclear Repulsion	2313.23794556	Eh
Dispersion correction	-0.027253190	Eh

Report data

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