flazasulfuron_CONF124_water

Title:	flazasulfuron_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428948
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_CONF124_water
S	-1.833920	1.214343	1.172888
F	-1.714614	-0.618968	-3.066336
F	-1.016190	0.929277	-1.766229
F	-0.479671	-1.124731	-1.389281
O	-2.242652	1.230097	2.557557
O	-1.746908	2.464549	0.446050
O	-0.942081	-1.443631	1.988357
O	5.541104	-1.479745	-0.042746
O	3.147990	2.431046	-0.763930
N	-0.336209	0.523139	1.037183
N	-4.033331	-0.115645	0.999973
N	1.203662	-1.187961	1.329745
N	3.365790	-1.340319	0.644685
N	2.155954	0.650703	0.273249
C	-2.936796	0.068258	0.304611
C	-2.705324	-0.506129	-0.946355
C	-3.693904	-1.358623	-1.425145
C	-1.473937	-0.321445	-1.790541
C	-4.843329	-1.569569	-0.687437
C	-0.083194	-0.745807	1.488510
C	-4.978893	-0.911109	0.519245
C	2.284734	-0.588149	0.715559
C	4.422942	-0.784177	0.068402
C	3.224189	1.194851	-0.302616
C	4.419432	0.511221	-0.435347
C	5.576520	-2.818919	0.446448
C	1.913178	3.135768	-0.654809
H	0.442906	1.043577	0.602273
H	-3.577818	-1.861700	-2.374201
H	-5.618648	-2.229753	-1.046917
H	-5.867155	-1.028693	1.125059
H	1.361432	-2.135051	1.648328
H	5.287494	0.952741	-0.902115
H	4.852615	-3.453206	-0.064044
H	6.578950	-3.180201	0.235377
H	5.399638	-2.860669	1.520570
H	1.603987	3.252599	0.383979
H	1.123884	2.649861	-1.228459
H	2.096810	4.118845	-1.078626

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	1.812112
S1	N10	1.655088
S1	O6	1.448751
S1	O5	1.443821
F2	C18	1.331953
F3	C18	1.332077
F4	C18	1.339717
O7	C20	1.214287
O8	C26	1.426167
O8	C23	1.321535
O9	C27	1.425939
O9	C24	1.321664
N10	C20	1.370378
N10	H28	1.032968
N11	C21	1.325877
N11	C15	1.311388
N12	C22	1.380477
N12	C20	1.369929
N12	H32	1.011616
N13	C23	1.326260
N13	C22	1.318888
N14	C24	1.329979
N14	C22	1.321732
C15	C16	1.395857
C16	C18	1.504351
C16	C17	1.390423
C17	C19	1.381987
C17	H29	1.080403
C19	C21	1.381314
C19	H30	1.079902
C21	H31	1.081594
C23	C25	1.389903
C24	C25	1.383320
C25	H33	1.079974
C26	H34	1.089477
C26	H36	1.089389
C26	H35	1.086251
C27	H37	1.090105
C27	H38	1.090030
C27	H39	1.086178

Solvation input


CPCM Dielectric	-0.05096717Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1850.43694350	Eh
Nuclear Repulsion	2973.12433924	Eh
Electronic Energy	-4823.56128273	Eh
One Electron Energy	-8457.82287268	Eh
Two Electron Energy	3634.26158995	Eh
Potential Energy	-3694.59156246	Eh
Kinetic Energy	1844.15461897	Eh
Virial Ratio	2.00340661
Dispersion correction	-0.022064927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.92092	-14.94335	0.97757
y	-3.53252	1.32672	-2.20580
z	4.44237	-6.89490	-2.45253
μ [Debye]			8.74471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.4369435	Eh
Final Single Point Energy	-1850.45900842
CPCM Dielectric	-0.05096717	Eh
Nuclear Repulsion	2973.12433924	Eh
Dispersion correction	-0.022064927	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License