Phenothrin_RS_CONF322_gas

Title:	Phenothrin_RS_CONF322_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406137
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_RS_CONF322_gas
O	-1.896086	1.186586	-0.077326
O	-3.459087	1.763758	1.401375
O	2.864298	0.087249	-1.510809
C	-3.580012	-1.109475	-1.015228
C	-3.042731	-1.625739	0.278259
C	-3.737831	-0.264764	0.229963
C	-4.869023	-1.725099	-1.513130
C	-2.650360	-0.738436	-2.146832
C	-1.588719	-1.774271	0.542810
C	-3.037097	0.990960	0.580798
C	-1.010459	-1.646254	1.738366
C	0.456483	-1.882037	1.927143
C	-1.759161	-1.262978	2.979194
C	-1.124579	2.326200	0.282369
C	0.124184	2.321435	-0.549898
C	0.922887	1.183840	-0.611101
C	0.499467	3.460479	-1.250448
C	2.084993	1.199222	-1.368733
C	1.664964	3.466515	-2.002592
C	2.465894	2.339359	-2.063084
C	3.260303	-0.616655	-0.414107
C	3.443462	-1.983513	-0.578990
C	3.529594	-0.014702	0.809263
C	3.893498	-2.748452	0.485128
C	3.972581	-0.794953	1.866501
C	4.153370	-2.161428	1.714892
H	-3.655468	-2.384588	0.759846
H	-4.734844	-0.256950	0.655546
H	-4.665568	-2.631292	-2.086628
H	-5.406443	-1.032864	-2.163560
H	-5.538142	-1.996540	-0.695442
H	-2.529951	-1.601121	-2.805153
H	-1.661381	-0.426627	-1.827280
H	-3.073269	0.070839	-2.743699
H	-0.966250	-2.056943	-0.301328
H	0.960674	-2.154097	1.000418
H	0.636125	-2.682999	2.648733
H	0.953052	-0.993893	2.325031
H	-1.660277	-2.038869	3.742968
H	-2.819948	-1.093944	2.808673
H	-1.344556	-0.349479	3.413388
H	-0.880346	2.286990	1.348180
H	-1.693930	3.244136	0.117668
H	0.629660	0.285737	-0.079103
H	-0.124690	4.344557	-1.216503
H	1.951347	4.356054	-2.547546
H	3.375167	2.330176	-2.649250
H	3.236311	-2.435611	-1.540128
H	3.400599	1.052020	0.938832
H	4.033806	-3.812932	0.351112
H	4.183468	-0.323365	2.817416
H	4.499917	-2.761597	2.545007

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	1.422436
O1	C10	1.331654
O2	C10	1.203594
O3	C18	1.365279
O3	C21	1.362004
C4	C5	1.492752
C4	C7	1.512762
C4	C6	1.512926
C4	C8	1.510778
C5	H27	1.087761
C5	C9	1.485328
C5	C6	1.528970
C6	C10	1.480188
C6	H28	1.084074
C7	H30	1.091361
C7	H31	1.090878
C7	H29	1.091549
C8	H34	1.090884
C8	H33	1.085089
C8	H32	1.091838
C9	C11	1.334214
C9	H35	1.086250
C11	C13	1.499036
C11	C12	1.497715
C12	H38	1.092564
C12	H37	1.092933
C12	H36	1.089516
C13	H39	1.093223
C13	H40	1.087621
C13	H41	1.093116
C14	H42	1.094139
C14	H43	1.092654
C14	C15	1.500700
C15	C17	1.388895
C15	C16	1.391328
C16	H44	1.084248
C16	C18	1.387348
C17	H45	1.082736
C17	C19	1.387134
C18	C20	1.388208
C19	C20	1.384062
C19	H46	1.081790
C20	H47	1.081874
C21	C22	1.388897
C21	C23	1.389784
C22	C24	1.385645
C22	H48	1.082169
C23	H49	1.082277
C23	C25	1.386644
C24	C26	1.387246
C24	H50	1.082019
C25	H51	1.082177
C25	C26	1.386695
C26	H52	1.081383

Total SCF energy

	Value	Units
Total Energy	-1117.84093824	Eh
Nuclear Repulsion	2356.88176739	Eh
Electronic Energy	-3474.72270564	Eh
One Electron Energy	-6202.23160021	Eh
Two Electron Energy	2727.50889457	Eh
Potential Energy	-2230.69511348	Eh
Kinetic Energy	1112.85417523	Eh
Virial Ratio	2.00448106
Dispersion correction	-0.030028491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.85953	12.37660	0.51707
y	-12.11779	11.69987	-0.41792
z	4.45293	-4.60078	-0.14786
μ [Debye]			1.73119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84093824	Eh
Final Single Point Energy	-1117.87096674
Nuclear Repulsion	2356.88176739	Eh
Dispersion correction	-0.030028491	Eh

Report data

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