flazasulfuron_CONF119_octanol

Title:	flazasulfuron_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428973
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H12F3N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flazasulfuron_CONF119_octanol
S	-0.918608	-0.645192	1.328628
F	-4.212045	0.403801	2.167970
F	-5.447394	-1.216427	1.512573
F	-3.552867	-1.639830	2.419037
O	-0.416396	-1.985560	1.553440
O	-1.420723	0.147524	2.425473
O	-0.840265	2.052743	0.199268
O	4.263461	-1.573764	-0.273900
O	5.482486	2.455337	-2.232398
N	0.331601	0.151235	0.597554
N	-1.605037	-0.785924	-1.170721
N	1.295960	1.942841	-0.520772
N	2.766540	0.146854	-0.389943
N	3.384695	2.198353	-1.374555
C	-2.159948	-0.726323	0.016159
C	-3.534190	-0.771534	0.237282
C	-4.338345	-0.829453	-0.895359
C	-4.182016	-0.797562	1.595391
C	-3.760081	-0.861640	-2.150516
C	0.189630	1.422832	0.104721
C	-2.380031	-0.855610	-2.241810
C	2.535431	1.392886	-0.765903
C	3.979112	-0.338287	-0.639237
C	4.587033	1.700193	-1.623943
C	4.960059	0.408274	-1.270365
C	3.267718	-2.346150	0.392223
C	5.122518	3.782906	-2.605005
H	1.191524	-0.363442	0.365420
H	-5.415175	-0.852668	-0.809495
H	-4.371190	-0.903382	-3.040245
H	-1.881057	-0.906582	-3.200924
H	1.173797	2.887573	-0.861659
H	5.945132	0.014132	-1.473168
H	2.399757	-2.521164	-0.244788
H	3.736912	-3.301088	0.613491
H	2.955698	-1.883215	1.329220
H	4.291794	3.793136	-3.310744
H	6.003481	4.201956	-3.084250
H	4.863775	4.390034	-1.737387

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C15	1.808337
S1	N10	1.652812
S1	O5	1.448911
S1	O6	1.443464
F2	C18	1.331173
F3	C18	1.335473
F4	C18	1.335529
O7	C20	1.210954
O8	C26	1.425414
O8	C23	1.319367
O9	C27	1.425080
O9	C24	1.319961
N10	C20	1.371131
N10	H28	1.028711
N11	C21	1.323897
N11	C15	1.311550
N12	C22	1.377980
N12	C20	1.373178
N12	H32	1.011754
N13	C23	1.329601
N13	C22	1.321875
N14	C24	1.325132
N14	C22	1.319274
C15	C16	1.392652
C16	C18	1.504931
C16	C17	1.390286
C17	C19	1.382333
C17	H29	1.080497
C19	C21	1.383080
C19	H30	1.080192
C21	H31	1.082346
C23	C25	1.384895
C24	C25	1.390403
C25	H33	1.080206
C26	H34	1.090765
C26	H36	1.090701
C26	H35	1.086742
C27	H39	1.090098
C27	H37	1.090080
C27	H38	1.086911

Solvation input


CPCM Dielectric	-0.03989415Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1850.44052259	Eh
Nuclear Repulsion	2864.16111933	Eh
Electronic Energy	-4714.60164192	Eh
One Electron Energy	-8240.38027146	Eh
Two Electron Energy	3525.77862955	Eh
Potential Energy	-3694.60974675	Eh
Kinetic Energy	1844.16922416	Eh
Virial Ratio	2.00340061
Dispersion correction	-0.020002125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.18455	-31.28072	0.90383
y	6.17676	-6.05282	0.12394
z	-20.41815	16.61613	-3.80202
μ [Debye]			9.93829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.44052259	Eh
Final Single Point Energy	-1850.46052472
CPCM Dielectric	-0.03989415	Eh
Nuclear Repulsion	2864.16111933	Eh
Dispersion correction	-0.020002125	Eh

Report data

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