Phenothrin_RR_CONF101_gas

Title:	Phenothrin_RR_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417686
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_CONF101_gas
O	0.356208	-2.038158	-1.318235
O	0.001451	-3.144655	0.593961
O	2.062803	2.182234	0.962349
C	-3.022003	-2.898242	-0.259228
C	-2.685219	-1.840755	0.734345
C	-1.809434	-2.013369	-0.492587
C	-4.173894	-2.662123	-1.207346
C	-2.856785	-4.346672	0.129423
C	-3.509524	-0.616260	0.897868
C	-0.420452	-2.481479	-0.314952
C	-3.032427	0.611833	1.105613
C	-3.948542	1.787041	1.265804
C	-1.571469	0.929222	1.189375
C	1.754235	-2.242357	-1.182489
C	2.373737	-1.286210	-0.197788
C	1.915268	0.023941	-0.113307
C	3.424423	-1.700770	0.609218
C	2.510404	0.907675	0.776887
C	4.017435	-0.807958	1.488609
C	3.568291	0.498357	1.577015
C	1.578797	2.925442	-0.070994
C	0.529072	3.787024	0.218549
C	2.128015	2.893451	-1.347320
C	0.024323	4.612790	-0.772845
C	1.606368	3.718782	-2.331995
C	0.554534	4.579220	-2.054141
H	-2.223761	-2.216516	1.644816
H	-1.931613	-1.267872	-1.270079
H	-4.045064	-3.247267	-2.119341
H	-4.268636	-1.615143	-1.495392
H	-5.117928	-2.966815	-0.750499
H	-3.781360	-4.710190	0.582203
H	-2.052702	-4.502566	0.843966
H	-2.654827	-4.966790	-0.746044
H	-4.587252	-0.751419	0.866675
H	-3.811414	2.263079	2.239776
H	-4.997197	1.506346	1.174808
H	-3.737405	2.551349	0.513312
H	-1.349286	1.475578	2.109273
H	-1.269750	1.581789	0.365595
H	-0.934514	0.048052	1.173144
H	2.158283	-2.071088	-2.181845
H	1.978395	-3.273971	-0.903136
H	1.086589	0.350266	-0.729327
H	3.769486	-2.725921	0.563626
H	4.833057	-1.134555	2.119870
H	4.018741	1.198343	2.268016
H	0.119108	3.806353	1.219797
H	2.956809	2.235446	-1.573572
H	-0.792621	5.283091	-0.539954
H	2.035460	3.690740	-3.324983
H	0.155155	5.220880	-2.827620

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	1.419367
O1	C10	1.343991
O2	C10	1.201635
O3	C18	1.363541
O3	C21	1.361770
C4	C5	1.489594
C4	C8	1.508740
C4	C6	1.519138
C4	C7	1.510474
C5	H27	1.087703
C5	C6	1.517286
C5	C9	1.485128
C6	H28	1.084061
C6	C10	1.476466
C7	H29	1.091204
C7	H30	1.090006
C7	H31	1.092129
C8	H32	1.091785
C8	H33	1.086933
C8	H34	1.091685
C9	C11	1.333789
C9	H35	1.086618
C11	C13	1.497381
C11	C12	1.498680
C12	H36	1.092720
C12	H37	1.089379
C12	H38	1.093156
C13	H41	1.087399
C13	H39	1.092741
C13	H40	1.093385
C14	H43	1.092023
C14	C15	1.505867
C14	H42	1.091467
C15	C16	1.390621
C15	C17	1.388186
C16	C18	1.388387
C16	H44	1.082902
C17	H45	1.082627
C17	C19	1.386400
C18	C20	1.388118
C19	H46	1.081848
C19	C20	1.384198
C20	H47	1.081835
C21	C22	1.388554
C21	C23	1.389846
C22	C24	1.385469
C22	H48	1.082101
C23	H49	1.082155
C23	C25	1.386676
C24	C26	1.387072
C24	H50	1.082099
C25	H51	1.082096
C25	C26	1.387051
C26	H52	1.081435

Total SCF energy

	Value	Units
Total Energy	-1117.84607544	Eh
Nuclear Repulsion	2317.84357711	Eh
Electronic Energy	-3435.68965255	Eh
One Electron Energy	-6124.38579970	Eh
Two Electron Energy	2688.69614715	Eh
Potential Energy	-2230.70250764	Eh
Kinetic Energy	1112.85643220	Eh
Virial Ratio	2.00448364
Dispersion correction	-0.027392723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.00429	22.84427	-0.16002
y	-4.04289	4.43801	0.39511
z	-0.64131	-0.03850	-0.67980
μ [Debye]			2.03955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84607544	Eh
Final Single Point Energy	-1117.87346816
Nuclear Repulsion	2317.84357711	Eh
Dispersion correction	-0.027392723	Eh

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