Phenothrin_RR_CONF370_octanol

Title:	Phenothrin_RR_CONF370_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417386
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_CONF370_octanol
O	0.127947	-1.674946	-1.292080
O	-0.140819	-3.446494	0.049268
O	2.993621	2.570242	0.642760
C	-3.173594	-3.137421	-0.677394
C	-2.893182	-2.450819	0.613365
C	-2.031914	-2.135177	-0.600679
C	-4.357732	-2.688330	-1.500384
C	-2.895000	-4.615889	-0.803093
C	-3.781863	-1.406843	1.185882
C	-0.609991	-2.516868	-0.566128
C	-3.360892	-0.338204	1.868367
C	-4.326714	0.656008	2.437308
C	-1.915605	-0.033895	2.118591
C	1.559396	-1.756533	-1.202308
C	2.046232	-0.912665	-0.058377
C	2.288812	0.441711	-0.271331
C	2.215166	-1.453704	1.212693
C	2.683980	1.249729	0.787182
C	2.612236	-0.636628	2.261846
C	2.839888	0.714843	2.059893
C	2.421388	3.321966	-0.348375
C	3.264405	4.113652	-1.114539
C	1.045318	3.352397	-0.542642
C	2.724178	4.949652	-2.082341
C	0.520218	4.182739	-1.522073
C	1.352940	4.983479	-2.294249
H	-2.384112	-3.072952	1.346291
H	-2.228851	-1.183879	-1.081713
H	-5.271150	-3.182981	-1.162380
H	-4.214969	-2.947801	-2.551233
H	-4.524087	-1.611862	-1.447694
H	-2.575962	-4.872345	-1.816016
H	-3.809371	-5.177859	-0.596750
H	-2.134492	-4.970127	-0.111003
H	-4.851611	-1.549450	1.057500
H	-5.362871	0.401562	2.213394
H	-4.133522	1.658674	2.045861
H	-4.224206	0.725112	3.523608
H	-1.239098	-0.814070	1.774211
H	-1.732825	0.115178	3.185868
H	-1.625975	0.899047	1.626230
H	1.924245	-1.369089	-2.152603
H	1.888853	-2.791527	-1.109974
H	2.178049	0.850400	-1.268858
H	2.043278	-2.507525	1.384966
H	2.743383	-1.054517	3.251595
H	3.148774	1.352067	2.879116
H	4.334224	4.080703	-0.948325
H	0.386636	2.741310	0.062905
H	3.382969	5.570751	-2.676247
H	-0.551259	4.207206	-1.675431
H	0.934638	5.631929	-3.052955

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	1.436580
O1	C10	1.334313
O2	C10	1.209562
O3	C18	1.363998
O3	C21	1.369266
C4	C5	1.488661
C4	C6	1.521122
C4	C8	1.509729
C4	C7	1.510357
C5	H27	1.087834
C5	C6	1.521616
C5	C9	1.485737
C6	C10	1.472667
C6	H28	1.084041
C7	H30	1.091783
C7	H31	1.090520
C7	H29	1.092364
C8	H32	1.092505
C8	H34	1.087587
C8	H33	1.092914
C9	H35	1.086821
C9	C11	1.336036
C11	C13	1.498022
C11	C12	1.498320
C12	H37	1.093569
C12	H38	1.093312
C12	H36	1.090184
C13	H40	1.093029
C13	H41	1.093931
C13	H39	1.088546
C14	C15	1.502565
C14	H42	1.089169
C14	H43	1.090083
C15	C17	1.391719
C15	C16	1.392311
C16	C18	1.389065
C16	H44	1.083677
C17	C19	1.387804
C17	H45	1.081555
C18	C20	1.389318
C19	C20	1.385310
C19	H46	1.082328
C20	H47	1.082863
C21	C23	1.390048
C21	C22	1.387246
C22	H48	1.083155
C22	C24	1.388302
C23	H49	1.083502
C23	C25	1.387257
C24	H50	1.082818
C24	C26	1.387928
C25	C26	1.389556
C25	H51	1.082673
C26	H52	1.082173

Solvation input


CPCM Dielectric	-0.02306748Eh
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	-1117.86806696	Eh
Nuclear Repulsion	2256.74128596	Eh
Electronic Energy	-3374.60935292	Eh
One Electron Energy	-6002.91651506	Eh
Two Electron Energy	2628.30716214	Eh
Potential Energy	-2230.65168555	Eh
Kinetic Energy	1112.78361859	Eh
Virial Ratio	2.00456913
Dispersion correction	-0.025195366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.01039	25.37300	-0.63739
y	-8.14382	9.03786	0.89404
z	2.19913	-2.80649	-0.60737
μ [Debye]			3.18939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86806696	Eh
Final Single Point Energy	-1117.89326233
CPCM Dielectric	-0.02306748	Eh
Nuclear Repulsion	2256.74128596	Eh
Dispersion correction	-0.025195366	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License