Phenothrin_RS_CONF98_gas

Title:	Phenothrin_RS_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406100
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_CONF98_gas
O	-1.372641	0.593973	1.959442
O	-2.672638	1.510880	0.391903
O	2.975664	0.372594	-0.929634
C	-4.200764	-1.166731	0.277181
C	-2.941010	-1.461738	-0.467004
C	-2.882941	-0.820913	0.927951
C	-4.911459	-2.352896	0.890596
C	-5.163011	-0.104090	-0.195051
C	-2.509236	-0.709852	-1.667030
C	-2.345878	0.550527	1.034617
C	-1.304922	-0.811308	-2.231603
C	-0.945620	-0.012363	-3.446610
C	-0.210594	-1.692306	-1.710072
C	-0.654346	1.818262	2.061803
C	0.254878	2.045848	0.885162
C	1.205867	1.084022	0.558590
C	0.154301	3.201827	0.126032
C	2.056961	1.293254	-0.517028
C	1.011600	3.403424	-0.945345
C	1.966322	2.456570	-1.271682
C	3.516773	-0.510558	-0.040023
C	3.531306	-1.851994	-0.390776
C	4.090214	-0.087590	1.153102
C	4.122059	-2.775509	0.458937
C	4.668615	-1.021709	1.997646
C	4.686570	-2.367141	1.657419
H	-2.637838	-2.504377	-0.455176
H	-2.558860	-1.479848	1.725465
H	-4.213932	-3.122425	1.224766
H	-5.585119	-2.812625	0.165133
H	-5.507516	-2.048739	1.752791
H	-5.764944	0.255015	0.641286
H	-5.846288	-0.534224	-0.929863
H	-4.682112	0.760136	-0.640373
H	-3.225592	-0.029196	-2.112023
H	-0.604581	-0.656781	-4.260977
H	-0.125949	0.674804	-3.221737
H	-1.785540	0.576834	-3.811908
H	-0.003270	-2.509835	-2.406313
H	-0.431028	-2.125483	-0.736575
H	0.716141	-1.124203	-1.612539
H	-0.073293	1.717854	2.979424
H	-1.336260	2.662168	2.186474
H	1.269049	0.170627	1.137809
H	-0.606165	3.934645	0.360735
H	0.931036	4.304402	-1.538814
H	2.637941	2.605301	-2.106988
H	3.086034	-2.163747	-1.326545
H	4.086993	0.962042	1.417953
H	4.133532	-3.821322	0.181892
H	5.115734	-0.691823	2.926091
H	5.142438	-3.090303	2.319797

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	1.423134
O1	C10	1.343272
O2	C10	1.200888
O3	C18	1.364505
O3	C21	1.365344
C4	C6	1.509884
C4	C7	1.512730
C4	C5	1.492589
C4	C8	1.509347
C5	C9	1.480481
C5	H27	1.085886
C5	C6	1.536206
C6	H28	1.084091
C6	C10	1.476706
C7	H30	1.091543
C7	H31	1.091410
C7	H29	1.091049
C8	H33	1.091710
C8	H34	1.084648
C8	H32	1.091210
C9	C11	1.333945
C9	H35	1.083733
C11	C13	1.498568
C11	C12	1.497883
C12	H38	1.089064
C12	H36	1.093058
C12	H37	1.092990
C13	H41	1.091371
C13	H39	1.093658
C13	H40	1.088085
C14	H43	1.092120
C14	C15	1.504316
C14	H42	1.090749
C15	C16	1.391452
C15	C17	1.386608
C16	H44	1.083410
C16	C18	1.387477
C17	C19	1.386886
C17	H45	1.081858
C18	C20	1.389612
C19	C20	1.383663
C19	H46	1.081877
C20	H47	1.082095
C21	C22	1.386611
C21	C23	1.389706
C22	C24	1.387040
C22	H48	1.082183
C23	C25	1.385778
C23	H49	1.082536
C24	C26	1.386289
C24	H50	1.081947
C25	C26	1.387899
C25	H51	1.082012
C26	H52	1.081445

Total SCF energy

	Value	Units
Total Energy	-1117.84308820	Eh
Nuclear Repulsion	2344.97741191	Eh
Electronic Energy	-3462.82050010	Eh
One Electron Energy	-6178.97881255	Eh
Two Electron Energy	2716.15831244	Eh
Potential Energy	-2230.70557902	Eh
Kinetic Energy	1112.86249082	Eh
Virial Ratio	2.00447548
Dispersion correction	-0.028307398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.00765	17.30117	0.29352
y	-9.89976	9.41419	-0.48557
z	-6.17950	6.68929	0.50979
μ [Debye]			1.93881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8430882	Eh
Final Single Point Energy	-1117.8713956
Nuclear Repulsion	2344.97741191	Eh
Dispersion correction	-0.028307398	Eh

Report data

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