Phenothrin_RR_CONF102_water

Title:	Phenothrin_RR_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417277
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_CONF102_water
O	0.081161	-2.187050	0.213140
O	-0.578622	-1.115498	-1.643563
O	3.298217	1.776959	0.781120
C	-2.353694	0.370619	0.536263
C	-3.198519	-0.531529	-0.296772
C	-1.937008	-1.081709	0.330616
C	-2.794601	0.714046	1.938007
C	-1.590397	1.484680	-0.136275
C	-4.517980	-1.031284	0.172265
C	-0.773065	-1.438518	-0.493182
C	-4.984113	-2.265518	-0.034718
C	-6.320537	-2.694861	0.487894
C	-4.225176	-3.319790	-0.780501
C	1.308403	-2.606079	-0.376681
C	2.457505	-1.713759	0.008775
C	2.294305	-0.348542	0.217273
C	3.722713	-2.280994	0.129713
C	3.400178	0.436171	0.519853
C	4.815482	-1.487779	0.444351
C	4.664932	-0.123271	0.634354
C	2.371871	2.556336	0.134194
C	1.753070	3.545053	0.886353
C	2.105615	2.426959	-1.223709
C	0.865650	4.417201	0.272012
C	1.205232	3.297688	-1.820960
C	0.583294	4.295243	-1.081454
H	-3.119219	-0.355090	-1.367270
H	-2.074523	-1.712716	1.201352
H	-3.293819	-0.116901	2.435981
H	-3.483662	1.560857	1.928653
H	-1.934421	0.996429	2.547464
H	-2.187901	2.398012	-0.118663
H	-1.353143	1.274441	-1.176759
H	-0.656976	1.695163	0.390559
H	-5.140954	-0.327134	0.717079
H	-6.818194	-1.903372	1.047949
H	-6.218621	-3.561792	1.145790
H	-6.981619	-3.002742	-0.325940
H	-3.947584	-4.140220	-0.113105
H	-3.316363	-2.948517	-1.250409
H	-4.849715	-3.758936	-1.561951
H	1.219833	-2.665083	-1.463050
H	1.486344	-3.616608	-0.010333
H	1.318726	0.116540	0.152217
H	3.851061	-3.346475	-0.015404
H	5.796156	-1.934181	0.542416
H	5.515138	0.500362	0.878949
H	1.972256	3.635719	1.942755
H	2.594401	1.664740	-1.816960
H	0.389314	5.190445	0.860265
H	0.996974	3.196866	-2.878032
H	-0.112642	4.972859	-1.557515

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	1.424639
O1	C10	1.337495
O2	C10	1.210589
O3	C18	1.369806
O3	C21	1.372610
C4	C7	1.509048
C4	C8	1.508662
C4	C5	1.490486
C4	C6	1.524852
C5	C9	1.486852
C5	H27	1.087835
C5	C6	1.512522
C6	H28	1.084095
C6	C10	1.469938
C7	H29	1.089803
C7	H31	1.091370
C7	H30	1.091779
C8	H34	1.092306
C8	H33	1.087703
C8	H32	1.091557
C9	H35	1.086621
C9	C11	1.335461
C11	C12	1.497828
C11	C13	1.497888
C12	H36	1.089853
C12	H37	1.093061
C12	H38	1.092770
C13	H39	1.093426
C13	H40	1.088393
C13	H41	1.092503
C14	C15	1.505074
C14	H42	1.091569
C14	H43	1.089515
C15	C17	1.391809
C15	C16	1.390656
C16	C18	1.389347
C16	H44	1.082722
C17	H45	1.082951
C17	C19	1.386482
C18	C20	1.387692
C19	C20	1.385875
C19	H46	1.081949
C20	H47	1.082402
C21	C23	1.389795
C21	C22	1.387883
C22	C24	1.387650
C22	H48	1.082704
C23	H49	1.082514
C23	C25	1.387648
C24	H50	1.082055
C24	C26	1.387973
C25	C26	1.388810
C25	H51	1.082099
C26	H52	1.081723

Solvation input


CPCM Dielectric	-0.02866190Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85531381	Eh
Nuclear Repulsion	2299.87750589	Eh
Electronic Energy	-3417.73281970	Eh
One Electron Energy	-6089.54127658	Eh
Two Electron Energy	2671.80845688	Eh
Potential Energy	-2230.64365874	Eh
Kinetic Energy	1112.78834492	Eh
Virial Ratio	2.00455340
Dispersion correction	-0.027440199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.46230	27.90720	-0.55511
y	-5.88514	5.26167	-0.62347
z	2.17692	-1.57566	0.60126
μ [Debye]			2.61493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85531381	Eh
Final Single Point Energy	-1117.88275401
CPCM Dielectric	-0.0286619	Eh
Nuclear Repulsion	2299.87750589	Eh
Dispersion correction	-0.027440199	Eh

Report data

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