tritosulfuron_CONF10_water

Title:	tritosulfuron_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426940
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9F6N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
tritosulfuron_CONF10_water
S	2.270634	0.353505	-1.569990
F	1.608389	1.073211	1.331082
F	3.049083	0.938016	2.901015
F	3.445849	2.196039	1.216826
F	-6.338209	-0.269578	-0.413911
F	-5.580940	-2.091068	0.447587
F	-5.884305	-0.358873	1.687422
O	2.508313	-0.147307	-2.907131
O	2.314472	1.782205	-1.334760
O	0.984899	-2.325645	-1.441013
O	-2.466558	2.692784	0.118072
N	0.738385	-0.094979	-1.092503
N	-1.025756	-1.579055	-0.747088
N	-3.188897	-1.194485	-0.130593
N	-1.686582	0.601921	-0.316420
N	-3.913947	1.010983	0.295745
C	3.379784	-0.494788	-0.459252
C	3.593012	-0.135299	0.882012
C	4.073135	-1.556534	-1.019843
C	4.505209	-0.874062	1.620937
C	2.920764	1.022531	1.576028
C	4.982509	-2.279082	-0.262592
C	5.194791	-1.939052	1.057505
C	0.293804	-1.383878	-1.122931
C	-1.985658	-0.683860	-0.387941
C	-4.081563	-0.288248	0.195914
C	-2.674841	1.410025	0.026667
C	-5.489027	-0.770110	0.484175
C	-1.155189	3.206906	-0.148838
H	3.916196	-1.832834	-2.051487
H	4.697072	-0.628281	2.655001
H	0.096137	0.645571	-0.783373
H	5.515397	-3.104131	-0.713895
H	5.898078	-2.494879	1.661894
H	-1.321546	-2.548665	-0.773186
H	-1.234533	4.281905	-0.021666
H	-0.844199	2.983764	-1.168457
H	-0.427392	2.811872	0.558087

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	C17	1.784252
S1	N12	1.666409
S1	O9	1.448599
S1	O8	1.447498
F2	C21	1.336000
F3	C21	1.333866
F4	C21	1.334864
F5	C28	1.333492
F6	C28	1.324657
F7	C28	1.331602
O10	C24	1.210667
O11	C29	1.433615
O11	C27	1.302769
N12	C24	1.363759
N12	H32	1.027842
N13	C24	1.385854
N13	C25	1.360798
N13	H35	1.014059
N14	C25	1.332197
N14	C26	1.313288
N15	C25	1.322042
N15	C27	1.321891
N16	C27	1.329293
N16	C26	1.313797
C17	C18	1.404880
C17	C19	1.386471
C18	C21	1.508027
C18	C20	1.387042
C19	C22	1.386530
C19	H30	1.079473
C20	C23	1.388230
C20	H31	1.080050
C22	C23	1.379616
C22	H33	1.080902
C23	H34	1.081130
C26	C28	1.515335
C29	H37	1.089096
C29	H38	1.088799
C29	H36	1.085399

Solvation input


CPCM Dielectric	-0.04677001Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-2073.01245624	Eh
Nuclear Repulsion	3256.16559688	Eh
Electronic Energy	-5329.17805312	Eh
One Electron Energy	-9332.47619872	Eh
Two Electron Energy	4003.29814561	Eh
Potential Energy	-4139.18142183	Eh
Kinetic Energy	2066.16896559	Eh
Virial Ratio	2.00331216
Dispersion correction	-0.020724690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.24806	-22.57312	1.67494
y	-1.23837	0.33028	-0.90809
z	-7.27326	8.74019	1.46694
μ [Debye]			6.11194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01245624	Eh
Final Single Point Energy	-2073.03318093
CPCM Dielectric	-0.04677001	Eh
Nuclear Repulsion	3256.16559688	Eh
Dispersion correction	-0.020724690	Eh

Report data

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