Indoxacarb_CONF424_octanol

Title:	Indoxacarb_CONF424_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346675
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H17ClF3N3O7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Indoxacarb_CONF424_octanol
Cl	-3.675816	-4.352645	4.926129
F	0.734987	7.889380	-2.890145
F	-0.740795	6.339847	-2.657348
F	1.077230	5.927435	-3.713601
O	0.904021	-3.438460	-0.975442
O	-1.127332	-4.186094	-2.483787
O	-2.609098	-3.128883	-1.185318
O	2.387163	0.164038	-2.010544
O	2.459683	-0.454139	1.586358
O	1.585415	1.503854	2.242350
O	1.173507	6.293938	-1.520069
N	0.161923	-1.125603	0.285128
N	1.032617	-1.108565	-0.750443
N	1.758636	0.983342	0.031042
C	-0.360763	-3.434766	-0.381091
C	-0.557802	-4.559332	0.659026
C	-0.516204	-2.184824	0.449663
C	-1.403365	-3.889885	1.710716
C	-1.351285	-2.500755	1.594545
C	-1.500441	-3.544273	-1.399842
C	1.145069	-2.241913	-1.665177
C	-2.114366	-4.480136	2.737789
C	-1.986054	-1.675422	2.508459
C	-2.764133	-3.644151	3.637486
C	-2.705036	-2.257891	3.539886
C	1.783853	0.004386	-0.972871
C	-2.113056	-4.384247	-3.502752
C	1.607323	2.341965	-0.378367
C	1.891664	0.717854	1.383069
C	2.670065	3.016828	-0.960455
C	0.390214	2.978426	-0.183639
C	2.508883	4.330619	-1.371096
C	0.229601	4.300450	-0.566364
C	1.291650	4.954681	-1.166392
C	2.497683	-0.933736	2.929536
C	0.570034	6.594259	-2.676487
H	-1.004033	-5.463949	0.244941
H	0.417312	-4.831635	1.072857
H	2.159818	-2.289314	-2.052010
H	0.454962	-2.105057	-2.505303
H	-2.162565	-5.556133	2.843085
H	-1.937824	-0.598048	2.417625
H	-3.221040	-1.638370	4.260575
H	-2.923070	-5.020726	-3.147005
H	-2.519167	-3.434730	-3.850399
H	-1.598492	-4.877898	-4.322008
H	3.624093	2.525688	-1.092828
H	-0.435085	2.445078	0.269055
H	3.331422	4.866745	-1.825857
H	-0.708390	4.807262	-0.384459
H	1.501221	-0.972024	3.369840
H	2.902085	-1.940485	2.872763
H	3.148585	-0.319540	3.551774

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.730240
F2	C36	1.322950
F3	C36	1.335427
F4	C36	1.333232
O5	C21	1.401985
O5	C15	1.397478
O6	C20	1.313804
O6	C27	1.431505
O7	C20	1.203200
O8	C26	1.210883
O9	C29	1.318158
O9	C35	1.426739
O10	C29	1.204138
O11	C34	1.390199
O11	C36	1.338535
N12	C17	1.268415
N12	N13	1.353073
N13	C26	1.361062
N13	C21	1.460774
N14	C29	1.384253
N14	C28	1.427014
N14	C26	1.402438
C15	C20	1.532551
C15	C16	1.544447
C15	C17	1.508864
C16	H37	1.090376
C16	C18	1.506382
C16	H38	1.093733
C17	C19	1.451870
C18	C22	1.381592
C18	C19	1.394952
C19	C23	1.385404
C21	H40	1.095805
C21	H39	1.087015
C22	H41	1.082211
C22	C24	1.389433
C23	H42	1.082272
C23	C25	1.385658
C24	C25	1.390948
C25	H43	1.081415
C27	H45	1.089664
C27	H46	1.086116
C27	H44	1.089855
C28	C31	1.387212
C28	C30	1.386970
C30	H47	1.081162
C30	C32	1.385876
C31	H48	1.081901
C31	C33	1.385649
C32	C34	1.383117
C32	H49	1.082039
C33	H50	1.081561
C33	C34	1.384196
C35	H53	1.089996
C35	H52	1.086420
C35	H51	1.090078

Solvation input


CPCM Dielectric	-0.04444569Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2299.38617824	Eh
Nuclear Repulsion	4151.64981095	Eh
Electronic Energy	-6451.03598919	Eh
One Electron Energy	-11417.92546824	Eh
Two Electron Energy	4966.88947905	Eh
Potential Energy	-4591.10570961	Eh
Kinetic Energy	2291.71953137	Eh
Virial Ratio	2.00334537
Dispersion correction	-0.030467060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.00846	-5.05447	-0.04601
y	-35.97669	32.75670	-3.21999
z	3.60904	-3.77713	-0.16810
μ [Debye]			8.19653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38617824	Eh
Final Single Point Energy	-2299.4166453
CPCM Dielectric	-0.04444569	Eh
Nuclear Repulsion	4151.64981095	Eh
Dispersion correction	-0.030467060	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License