Phenothrin_RS_CONF110_water

Title:	Phenothrin_RS_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410026
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_CONF110_water
O	-1.182886	-0.585695	1.967443
O	-2.573077	1.098078	1.496866
O	2.936544	0.383465	-1.166310
C	-4.473646	-1.021137	0.269029
C	-3.447129	-0.788361	-0.783973
C	-3.012812	-1.106883	0.657839
C	-5.181930	-2.356605	0.242122
C	-5.367552	0.095423	0.749609
C	-3.192198	0.540865	-1.388801
C	-2.282667	-0.072981	1.403757
C	-2.062831	0.857077	-2.029035
C	-1.868789	2.198597	-2.663791
C	-0.920978	-0.106032	-2.172367
C	-0.253562	0.329299	2.565160
C	0.523634	1.072441	1.515088
C	1.388393	0.366034	0.684668
C	0.374679	2.444350	1.347689
C	2.105228	1.038895	-0.293794
C	1.087028	3.104152	0.356052
C	1.957636	2.407720	-0.467978
C	3.747206	-0.625782	-0.709029
C	4.407595	-0.548199	0.511447
C	3.933037	-1.716516	-1.546628
C	5.249093	-1.583313	0.892415
C	4.787305	-2.738605	-1.157143
C	5.442782	-2.681834	0.065120
H	-3.264549	-1.628959	-1.447845
H	-2.627348	-2.108807	0.804692
H	-6.049474	-2.315057	-0.419037
H	-5.535617	-2.631656	1.237450
H	-4.530776	-3.155712	-0.114172
H	-5.667736	-0.074211	1.784958
H	-6.276907	0.110515	0.145917
H	-4.922781	1.084095	0.691959
H	-3.982203	1.282987	-1.329046
H	-2.747546	2.834872	-2.561871
H	-1.641063	2.101214	-3.728482
H	-1.018306	2.718429	-2.213652
H	-1.030912	-0.706944	-3.079097
H	-0.845152	-0.797069	-1.333347
H	0.030279	0.419011	-2.261389
H	0.406026	-0.301900	3.158890
H	-0.761482	1.016313	3.243144
H	1.500076	-0.705231	0.806652
H	-0.297425	2.997066	1.991265
H	0.969245	4.171593	0.224720
H	2.518681	2.919468	-1.239390
H	4.274918	0.306697	1.162115
H	3.415591	-1.762081	-2.496519
H	5.760932	-1.523803	1.843955
H	4.931464	-3.587267	-1.812818
H	6.101670	-3.483945	0.369427

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	1.337960
O1	C14	1.434616
O2	C10	1.210118
O3	C18	1.371845
O3	C21	1.372901
C4	C6	1.514121
C4	C7	1.511908
C4	C5	1.488870
C4	C8	1.508884
C5	H27	1.086585
C5	C6	1.539126
C5	C9	1.482447
C6	H28	1.083513
C6	C10	1.469169
C7	H31	1.090651
C7	H30	1.091524
C7	H29	1.091554
C8	H32	1.091253
C8	H34	1.085641
C8	H33	1.091604
C9	H35	1.085552
C9	C11	1.336173
C11	C12	1.496744
C11	C13	1.500650
C12	H38	1.093696
C12	H37	1.093119
C12	H36	1.089701
C13	H39	1.093316
C13	H40	1.089604
C13	H41	1.090177
C14	H43	1.090703
C14	C15	1.502979
C14	H42	1.089029
C15	C17	1.390088
C15	C16	1.391552
C16	C18	1.387077
C16	H44	1.083957
C17	C19	1.387849
C17	H45	1.082316
C18	C20	1.387734
C19	C20	1.386363
C19	H46	1.081920
C20	H47	1.082467
C21	C23	1.387734
C21	C22	1.389854
C22	H48	1.082506
C22	C24	1.387342
C23	C25	1.387854
C23	H49	1.082645
C24	H50	1.082104
C24	C26	1.388770
C25	C26	1.388092
C25	H51	1.082090
C26	H52	1.081720

Solvation input


CPCM Dielectric	-0.03080388Eh
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	-1117.85215120	Eh
Nuclear Repulsion	2318.94003576	Eh
Electronic Energy	-3436.79218696	Eh
One Electron Energy	-6128.26005148	Eh
Two Electron Energy	2691.46786452	Eh
Potential Energy	-2230.65823660	Eh
Kinetic Energy	1112.80608540	Eh
Virial Ratio	2.00453454
Dispersion correction	-0.028087472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.03758	20.54314	0.50555
y	-2.68738	1.60283	-1.08455
z	-6.59772	6.75828	0.16057
μ [Debye]			3.06875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8521512	Eh
Final Single Point Energy	-1117.88023867
CPCM Dielectric	-0.03080388	Eh
Nuclear Repulsion	2318.94003576	Eh
Dispersion correction	-0.028087472	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License