Phenothrin_RR_CONF32_water

Title:	Phenothrin_RR_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410399
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_CONF32_water
O	0.754937	-2.599196	-1.087514
O	0.246377	-2.168883	1.046796
O	2.699638	2.008163	-0.529981
C	-2.711508	-2.199990	-0.049005
C	-2.231150	-0.785117	0.034061
C	-1.382695	-1.817783	-0.679944
C	-3.813551	-2.538514	-1.022352
C	-2.762861	-3.022675	1.213529
C	-2.831019	0.315540	-0.756617
C	-0.079320	-2.205143	-0.118063
C	-3.617104	1.278122	-0.266129
C	-4.139869	2.372194	-1.145470
C	-4.043892	1.357868	1.166692
C	2.105996	-2.875054	-0.737063
C	2.877928	-1.641402	-0.352730
C	2.421065	-0.367248	-0.656680
C	4.093915	-1.790693	0.309156
C	3.153093	0.740284	-0.251340
C	4.835426	-0.676941	0.667922
C	4.362556	0.602528	0.405566
C	1.461014	2.385821	-0.077706
C	0.848661	3.432569	-0.755590
C	0.845569	1.802991	1.024953
C	-0.378471	3.907540	-0.317180
C	-0.385827	2.286751	1.446678
C	-1.002322	3.339189	0.784927
H	-1.856653	-0.505335	1.014938
H	-1.399201	-1.768822	-1.763118
H	-3.798105	-3.602957	-1.263434
H	-3.733344	-1.985828	-1.958110
H	-4.788651	-2.312691	-0.585605
H	-3.758485	-2.944460	1.654170
H	-2.050139	-2.697309	1.967678
H	-2.579309	-4.078219	1.004447
H	-2.602144	0.332383	-1.818281
H	-5.231441	2.416266	-1.115450
H	-3.834134	2.246657	-2.183796
H	-3.782415	3.347849	-0.804726
H	-3.559095	0.623708	1.807031
H	-5.122310	1.203298	1.247881
H	-3.844710	2.349333	1.577858
H	2.537671	-3.327774	-1.630025
H	2.158208	-3.618445	0.061399
H	1.492962	-0.213731	-1.193623
H	4.458426	-2.782202	0.548398
H	5.780221	-0.801142	1.179668
H	4.923129	1.476482	0.710480
H	1.334548	3.874543	-1.616168
H	1.310976	0.986872	1.562109
H	-0.850834	4.723935	-0.847562
H	-0.862042	1.833551	2.306642
H	-1.960592	3.710532	1.122374

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	1.338319
O1	C14	1.422770
O2	C10	1.210078
O3	C21	1.371630
O3	C18	1.375056
C4	C5	1.496499
C4	C8	1.507793
C4	C6	1.519839
C4	C7	1.508808
C5	C9	1.482046
C5	H27	1.086575
C5	C6	1.515282
C6	H28	1.084406
C6	C10	1.471239
C7	H30	1.089742
C7	H31	1.092046
C7	H29	1.091512
C8	H32	1.091581
C8	H34	1.091595
C8	H33	1.087463
C9	C11	1.336066
C9	H35	1.086185
C11	C12	1.497838
C11	C13	1.497158
C12	H38	1.093518
C12	H36	1.092874
C12	H37	1.089658
C13	H41	1.091666
C13	H40	1.092460
C13	H39	1.088142
C14	H43	1.092199
C14	C15	1.505154
C14	H42	1.090266
C15	C16	1.387292
C15	C17	1.392482
C16	H44	1.083167
C16	C18	1.388090
C17	H45	1.083141
C17	C19	1.385278
C18	C20	1.383222
C19	H46	1.081641
C19	C20	1.389056
C20	H47	1.082132
C21	C23	1.390798
C21	C22	1.389311
C22	H48	1.082600
C22	C24	1.386958
C23	H49	1.082216
C23	C25	1.388601
C24	H50	1.082096
C24	C26	1.388111
C25	H51	1.082455
C25	C26	1.387662
C26	H52	1.081687

Solvation input


CPCM Dielectric	-0.03188057Eh
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	-1117.85625598	Eh
Nuclear Repulsion	2362.92817661	Eh
Electronic Energy	-3480.78443259	Eh
One Electron Energy	-6216.07739389	Eh
Two Electron Energy	2735.29296130	Eh
Potential Energy	-2230.66840077	Eh
Kinetic Energy	1112.81214479	Eh
Virial Ratio	2.00453276
Dispersion correction	-0.029454158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.52593	28.70098	-0.82494
y	-1.54244	1.08806	-0.45437
z	1.59412	-2.12277	-0.52865
μ [Debye]			2.74520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85625598	Eh
Final Single Point Energy	-1117.88571014
CPCM Dielectric	-0.03188057	Eh
Nuclear Repulsion	2362.92817661	Eh
Dispersion correction	-0.029454158	Eh

Report data

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