Phenothrin_RS_CONF241_octanol

Title:	Phenothrin_RS_CONF241_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462182
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF241_octanol
O	-1.444832	1.503003	-0.568324
O	-1.108167	0.505794	1.405652
O	3.395914	0.703380	-1.723818
C	-1.830725	-2.130430	-0.076967
C	-3.154218	-1.579724	0.324270
C	-2.151407	-0.683038	-0.404072
C	-1.788087	-3.044181	-1.279082
C	-0.801152	-2.488631	0.965556
C	-3.534058	-1.367616	1.744020
C	-1.516357	0.458792	0.271664
C	-4.342230	-0.400677	2.184906
C	-4.718814	-0.296438	3.631019
C	-4.921763	0.656889	1.297472
C	-0.826607	2.699147	-0.122618
C	0.656755	2.725052	-0.381727
C	1.338067	1.643415	-0.919270
C	1.352456	3.898337	-0.092810
C	2.706904	1.737648	-1.150268
C	2.711209	3.983033	-0.342050
C	3.403513	2.899464	-0.867448
C	3.220318	-0.566340	-1.244503
C	3.165608	-1.595987	-2.173187
C	3.152899	-0.835608	0.117719
C	3.050737	-2.907131	-1.732543
C	3.031872	-2.150527	0.542786
C	2.979721	-3.190829	-0.375803
H	-3.982619	-1.854823	-0.324420
H	-2.389433	-0.490383	-1.443581
H	-0.806233	-3.014387	-1.756509
H	-2.530944	-2.768428	-2.028970
H	-1.982454	-4.077556	-0.984181
H	0.208103	-2.355067	0.572178
H	-0.908814	-3.542254	1.232360
H	-0.877055	-1.910940	1.882355
H	-3.149828	-2.085359	2.463487
H	-4.251079	-1.073242	4.236112
H	-5.801533	-0.373948	3.761811
H	-4.427446	0.673259	4.043532
H	-4.674659	0.522306	0.245892
H	-4.568901	1.646976	1.599761
H	-6.011403	0.681104	1.383181
H	-1.029274	2.878263	0.935767
H	-1.309796	3.500879	-0.682812
H	0.821822	0.728306	-1.181339
H	0.825391	4.750064	0.321047
H	3.243916	4.898600	-0.119555
H	4.467292	2.958708	-1.059337
H	3.217421	-1.371352	-3.231261
H	3.201492	-0.034027	0.844444
H	3.009097	-3.709006	-2.458536
H	2.980340	-2.359933	1.603564
H	2.884183	-4.213543	-0.035636

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	1.418315
O1	C10	1.342040
O2	C10	1.206133
O3	C21	1.368490
O3	C18	1.368724
C4	C5	1.488591
C4	C6	1.518150
C4	C7	1.510576
C4	C8	1.508371
C5	C9	1.484910
C5	C6	1.529757
C5	H27	1.087532
C6	H28	1.083675
C6	C10	1.470946
C7	H31	1.092066
C7	H30	1.090967
C7	H29	1.092182
C8	H32	1.091413
C8	H34	1.086282
C8	H33	1.092198
C9	C11	1.335101
C9	H35	1.086472
C11	C12	1.497973
C11	C13	1.497279
C12	H37	1.093341
C12	H38	1.093332
C12	H36	1.090109
C13	H41	1.093274
C13	H39	1.088574
C13	H40	1.093692
C14	C15	1.506045
C14	H43	1.090900
C14	H42	1.092399
C15	C17	1.394299
C15	C16	1.386751
C16	C18	1.391386
C16	H44	1.082873
C17	C19	1.384017
C17	H45	1.083750
C18	C20	1.383860
C19	H46	1.082379
C19	C20	1.389046
C20	H47	1.082570
C21	C22	1.387667
C21	C23	1.390216
C22	C24	1.387970
C22	H48	1.082897
C23	C25	1.387206
C23	H49	1.083062
C24	C26	1.387902
C24	H50	1.082499
C25	H51	1.082477
C25	C26	1.388796
C26	H52	1.082028

Solvation input


CPCM Dielectric	-0.02583235Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86608642	Eh
Nuclear Repulsion	2323.12909761	Eh
Electronic Energy	-3440.99518403	Eh
One Electron Energy	-6136.28905396	Eh
Two Electron Energy	2695.29386993	Eh
Potential Energy	-2230.66768619	Eh
Kinetic Energy	1112.80159977	Eh
Virial Ratio	2.00455111
Dispersion correction	-0.027248743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.61262	21.70294	-0.90968
y	-11.27317	11.28335	0.01017
z	9.56743	-9.92766	-0.36023
μ [Debye]			2.48704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86608642	Eh
Final Single Point Energy	-1117.89333517
CPCM Dielectric	-0.02583235	Eh
Nuclear Repulsion	2323.12909761	Eh
Dispersion correction	-0.027248743	Eh

Report data

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