flazasulfuron_CONF143_octanol

Title:	flazasulfuron_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428956
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_CONF143_octanol
S	-1.528076	1.182498	-0.744886
F	-5.002614	0.248652	1.998012
F	-3.282125	1.464604	2.403274
F	-4.178203	1.472814	0.442548
O	-1.392862	2.239925	0.234229
O	-2.416511	1.310164	-1.873015
O	-0.408187	-0.324331	-3.162711
O	5.697791	-1.761616	-0.623910
O	3.150877	1.305517	1.756480
N	0.010964	0.892659	-1.264072
N	-1.156504	-1.347234	-0.193422
N	1.621500	-0.488591	-2.203699
N	3.659811	-1.118156	-1.420216
N	2.368982	0.433795	-0.203840
C	-1.936344	-0.347016	0.140767
C	-2.966158	-0.445383	1.073645
C	-3.139884	-1.683902	1.678933
C	-3.857544	0.695694	1.477298
C	-2.317454	-2.740250	1.331451
C	0.334373	-0.002013	-2.268406
C	-1.337135	-2.528179	0.380139
C	2.585320	-0.377910	-1.225452
C	4.602985	-1.035889	-0.492957
C	3.323450	0.509559	0.718576
C	4.496925	-0.219813	0.628026
C	5.819015	-2.625179	-1.751265
C	1.934995	2.041682	1.869381
H	0.753014	1.034284	-0.556926
H	-3.911063	-1.834336	2.421356
H	-2.437870	-3.710284	1.791278
H	-0.672151	-3.323926	0.070479
H	1.866784	-1.105210	-2.967384
H	5.273350	-0.161389	1.376754
H	5.025975	-3.372841	-1.774252
H	5.815006	-2.069134	-2.688817
H	6.777319	-3.124797	-1.635550
H	1.780756	2.705220	1.018225
H	2.038283	2.642891	2.768777
H	1.075728	1.380074	1.987483

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	1.813967
S1	N10	1.649911
S1	O5	1.447446
S1	O6	1.441628
F2	C18	1.334981
F3	C18	1.334077
F4	C18	1.333209
O7	C20	1.206261
O8	C26	1.425260
O8	C23	1.320011
O9	C27	1.425852
O9	C24	1.319309
N10	C20	1.383372
N10	H28	1.034771
N11	C21	1.325229
N11	C15	1.311590
N12	C22	1.377740
N12	C20	1.377549
N12	H32	1.011730
N13	C23	1.325200
N13	C22	1.319253
N14	C24	1.329511
N14	C22	1.322633
C15	C16	1.393002
C16	C18	1.503184
C16	C17	1.389418
C17	C19	1.383115
C17	H29	1.080990
C19	C21	1.382387
C19	H30	1.080235
C21	H31	1.082269
C23	C25	1.390623
C24	C25	1.384639
C25	H33	1.080205
C26	H34	1.090156
C26	H35	1.090049
C26	H36	1.086901
C27	H39	1.090877
C27	H37	1.090201
C27	H38	1.086754

Solvation input


CPCM Dielectric	-0.04294422Eh
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	-1850.43807524	Eh
Nuclear Repulsion	2908.85271698	Eh
Electronic Energy	-4759.29079222	Eh
One Electron Energy	-8328.98296650	Eh
Two Electron Energy	3569.69217428	Eh
Potential Energy	-3694.60505917	Eh
Kinetic Energy	1844.16698393	Eh
Virial Ratio	2.00340050
Dispersion correction	-0.020981069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.76941	-31.34075	2.42867
y	-13.29564	9.96117	-3.33447
z	-2.43046	4.74331	2.31285
μ [Debye]			12.02095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43807524	Eh
Final Single Point Energy	-1850.45905631
CPCM Dielectric	-0.04294422	Eh
Nuclear Repulsion	2908.85271698	Eh
Dispersion correction	-0.020981069	Eh

Report data

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