Phenothrin_RS_CONF55_water

Title:	Phenothrin_RS_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405778
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_CONF55_water
O	-1.720549	1.102226	-0.441554
O	-3.836210	1.708765	-0.109534
O	3.338323	0.850831	-0.016784
C	-2.694817	-1.729887	-0.983662
C	-2.516426	-1.661067	0.492248
C	-3.355858	-0.594226	-0.221734
C	-3.665944	-2.759057	-1.515966
C	-1.530613	-1.501877	-1.916401
C	-1.212441	-1.370490	1.135205
C	-3.003953	0.834890	-0.252218
C	-1.089608	-0.817542	2.344697
C	0.250059	-0.604586	2.975975
C	-2.285167	-0.381151	3.145051
C	-1.307924	2.470393	-0.396150
C	0.153593	2.536807	-0.728201
C	1.052949	1.611180	-0.207265
C	0.619084	3.572711	-1.530271
C	2.401072	1.714730	-0.521398
C	1.973921	3.683767	-1.807532
C	2.871679	2.748768	-1.318694
C	3.064075	-0.488133	0.101032
C	2.308702	-1.182467	-0.835960
C	3.631349	-1.147781	1.182828
C	2.107376	-2.545079	-0.666866
C	3.433299	-2.513003	1.330413
C	2.663346	-3.216358	0.413968
H	-3.150362	-2.333590	1.066380
H	-4.425004	-0.711418	-0.089062
H	-4.503698	-2.917994	-0.836355
H	-3.165881	-3.719061	-1.658049
H	-4.072298	-2.450426	-2.480944
H	-1.066698	-2.462489	-2.150093
H	-0.751509	-0.858023	-1.518039
H	-1.872345	-1.068513	-2.857964
H	-0.313528	-1.665717	0.601101
H	1.063155	-0.978032	2.353531
H	0.310022	-1.105845	3.945816
H	0.428479	0.456664	3.168075
H	-1.988895	0.142616	4.053493
H	-2.899039	-1.232947	3.448154
H	-2.936801	0.287891	2.579476
H	-1.492886	2.870620	0.604371
H	-1.880050	3.068989	-1.107015
H	0.705342	0.816419	0.442090
H	-0.077934	4.293222	-1.939354
H	2.332680	4.493731	-2.428512
H	3.927048	2.819281	-1.548539
H	1.877723	-0.676463	-1.690358
H	4.222110	-0.595074	1.902376
H	1.512019	-3.082927	-1.393335
H	3.875884	-3.024260	2.175219
H	2.501858	-4.278775	0.537201

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	1.429756
O1	C10	1.324554
O2	C10	1.215182
O3	C18	1.370911
O3	C21	1.371830
C4	C5	1.488244
C4	C7	1.511829
C4	C8	1.509093
C4	C6	1.518959
C5	C9	1.482635
C5	H27	1.088021
C5	C6	1.533808
C6	H28	1.083702
C6	C10	1.472121
C7	H31	1.091586
C7	H30	1.091723
C7	H29	1.090396
C8	H33	1.086390
C8	H34	1.091387
C8	H32	1.092064
C9	H35	1.086495
C9	C11	1.335556
C11	C13	1.503451
C11	C12	1.496185
C12	H36	1.089965
C12	H37	1.093365
C12	H38	1.093155
C13	H39	1.089668
C13	H41	1.091842
C13	H40	1.092825
C14	H43	1.091318
C14	H42	1.093359
C14	C15	1.500234
C15	C17	1.390358
C15	C16	1.391762
C16	C18	1.388106
C16	H44	1.083576
C17	H45	1.082737
C17	C19	1.387368
C18	C20	1.387943
C19	H46	1.081834
C19	C20	1.385336
C20	H47	1.082407
C21	C23	1.388243
C21	C22	1.389475
C22	C24	1.387745
C22	H48	1.082487
C23	H49	1.082697
C23	C25	1.387385
C24	H50	1.082353
C24	C26	1.388496
C25	H51	1.082110
C25	C26	1.388311
C26	H52	1.081663

Solvation input


CPCM Dielectric	-0.02974070Eh
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	-1117.85037033	Eh
Nuclear Repulsion	2395.31114602	Eh
Electronic Energy	-3513.16151635	Eh
One Electron Energy	-6279.63780418	Eh
Two Electron Energy	2766.47628783	Eh
Potential Energy	-2230.64403295	Eh
Kinetic Energy	1112.79366262	Eh
Virial Ratio	2.00454416
Dispersion correction	-0.031661750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.07358	11.66497	0.59140
y	-13.30829	12.30851	-0.99977
z	4.93699	-4.99905	-0.06205
μ [Debye]			2.95675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85037033	Eh
Final Single Point Energy	-1117.88203208
CPCM Dielectric	-0.0297407	Eh
Nuclear Repulsion	2395.31114602	Eh
Dispersion correction	-0.031661750	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License