Phenothrin_RS_CONF204_water

Title:	Phenothrin_RS_CONF204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416810
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_CONF204_water
O	-1.712363	1.782598	-0.483633
O	-0.999608	0.685143	1.332993
O	2.901377	0.428934	-2.132516
C	-2.062999	-1.769081	-0.367742
C	-3.100741	-1.474499	0.658529
C	-2.555069	-0.337290	-0.193330
C	-2.495574	-2.436544	-1.650549
C	-0.665146	-2.147931	0.051886
C	-2.844953	-1.623126	2.114268
C	-1.681747	0.719589	0.334986
C	-3.397673	-0.882208	3.077169
C	-3.131079	-1.160660	4.524616
C	-4.301807	0.279397	2.806557
C	-0.904416	2.910445	-0.180508
C	0.502310	2.799809	-0.708100
C	1.041522	1.612566	-1.181722
C	1.284101	3.955420	-0.714410
C	2.357684	1.587444	-1.630246
C	2.585885	3.918882	-1.182503
C	3.139476	2.728397	-1.637214
C	2.859540	-0.711508	-1.370422
C	2.951396	-0.686077	0.016319
C	2.773666	-1.918566	-2.051760
C	2.956061	-1.884914	0.716177
C	2.787617	-3.108364	-1.338164
C	2.875397	-3.098886	0.047546
H	-4.115603	-1.728292	0.361032
H	-3.218235	0.006817	-0.978160
H	-1.832976	-2.165214	-2.474428
H	-3.511340	-2.157032	-1.932541
H	-2.466006	-3.522904	-1.545738
H	-0.591630	-3.233958	0.133945
H	-0.362760	-1.729323	1.008210
H	0.059200	-1.828190	-0.699968
H	-2.190754	-2.439960	2.406675
H	-2.459430	-2.007570	4.663586
H	-4.059884	-1.374948	5.059554
H	-2.686557	-0.291315	5.015702
H	-5.263067	0.146262	3.309339
H	-4.498446	0.434837	1.747407
H	-3.871209	1.200684	3.207734
H	-0.888918	3.103350	0.894696
H	-1.404640	3.757165	-0.650354
H	0.460545	0.699491	-1.225608
H	0.865186	4.888668	-0.357464
H	3.181857	4.821978	-1.189505
H	4.159523	2.690366	-1.996928
H	3.027954	0.250915	0.553004
H	2.701765	-1.924530	-3.132018
H	3.029604	-1.864231	1.795682
H	2.721362	-4.047201	-1.872291
H	2.881072	-4.028073	0.601367

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	1.342037
O1	C14	1.420106
O2	C10	1.209346
O3	C18	1.374781
O3	C21	1.372278
C4	C8	1.507849
C4	C6	1.524001
C4	C5	1.488932
C4	C7	1.509378
C5	C6	1.522060
C5	C9	1.485494
C5	H27	1.087594
C6	C10	1.469286
C6	H28	1.083585
C7	H31	1.091805
C7	H30	1.090609
C7	H29	1.091528
C8	H33	1.086842
C8	H32	1.091601
C8	H34	1.091877
C9	H35	1.086598
C9	C11	1.334780
C11	C12	1.497902
C11	C13	1.496668
C12	H37	1.093049
C12	H36	1.089808
C12	H38	1.092944
C13	H41	1.093219
C13	H40	1.088406
C13	H39	1.092948
C14	H43	1.089915
C14	H42	1.092482
C14	C15	1.506477
C15	C16	1.387304
C15	C17	1.395233
C16	H44	1.083128
C16	C18	1.390715
C17	C19	1.383867
C17	H45	1.083445
C18	C20	1.383120
C19	C20	1.389417
C19	H46	1.082042
C20	H47	1.082283
C21	C22	1.390013
C21	C23	1.388735
C22	H48	1.082518
C22	C24	1.388176
C23	C25	1.387456
C23	H49	1.082665
C24	C26	1.388273
C24	H50	1.082205
C25	C26	1.388520
C25	H51	1.082172
C26	H52	1.081729

Solvation input


CPCM Dielectric	-0.03224683Eh
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	-1117.85334255	Eh
Nuclear Repulsion	2342.40780636	Eh
Electronic Energy	-3460.26114891	Eh
One Electron Energy	-6175.25714078	Eh
Two Electron Energy	2714.99599187	Eh
Potential Energy	-2230.63741284	Eh
Kinetic Energy	1112.78407029	Eh
Virial Ratio	2.00455549
Dispersion correction	-0.028388040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.67092	17.69591	-0.97501
y	-11.61585	11.80502	0.18917
z	12.31883	-12.50971	-0.19087
μ [Debye]			2.57069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85334255	Eh
Final Single Point Energy	-1117.88173059
CPCM Dielectric	-0.03224683	Eh
Nuclear Repulsion	2342.40780636	Eh
Dispersion correction	-0.028388040	Eh

Report data

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