tritosulfuron_CONF14_water

Title:	tritosulfuron_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426936
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_CONF14_water
S	2.381623	0.963197	-1.230651
F	2.924876	-0.209319	3.171532
F	3.477198	1.549829	2.087877
F	1.580205	0.587254	1.716857
F	-6.169925	-0.440281	0.815550
F	-6.113010	-0.262392	-1.329251
F	-5.489490	-2.093354	-0.381593
O	2.734193	1.026709	-2.632854
O	2.403677	2.181655	-0.447643
O	1.067687	-1.442585	-2.384797
O	-2.456347	2.480190	1.034155
N	0.814799	0.408174	-1.090154
N	-0.970596	-1.030864	-1.520012
N	-3.157898	-0.913304	-0.880675
N	-1.650782	0.759707	-0.214069
N	-3.902720	0.898819	0.434424
C	3.385556	-0.304032	-0.470778
C	3.528592	-0.490770	0.914641
C	4.064540	-1.122918	-1.361083
C	4.362153	-1.507221	1.356473
C	2.873697	0.365855	1.968234
C	4.889176	-2.136085	-0.895711
C	5.036021	-2.327804	0.462558
C	0.366456	-0.722444	-1.710122
C	-1.946741	-0.363987	-0.846642
C	-4.064797	-0.226227	-0.220584
C	-2.654094	1.358563	0.402131
C	-5.478781	-0.770319	-0.268891
C	-1.149691	3.069953	1.015630
H	3.964213	-0.980933	-2.426352
H	4.502362	-1.676639	2.413829
H	0.157474	0.957094	-0.522258
H	5.409245	-2.766599	-1.603167
H	5.674651	-3.113636	0.841531
H	-1.266276	-1.881085	-1.986658
H	-0.824025	3.274647	-0.003447
H	-0.424339	2.432924	1.518631
H	-1.246964	4.004850	1.558440

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	1.786381
S1	N12	1.668151
S1	O9	1.448526
S1	O8	1.447243
F2	C21	1.334680
F3	C21	1.334287
F4	C21	1.336162
F5	C28	1.327636
F6	C28	1.335889
F7	C28	1.327870
O10	C24	1.210584
O11	C29	1.433706
O11	C27	1.302538
N12	C24	1.365163
N12	H32	1.027568
N13	C24	1.385270
N13	C25	1.360519
N13	H35	1.013933
N14	C25	1.330342
N14	C26	1.315394
N15	C25	1.323038
N15	C27	1.320972
N16	C27	1.330967
N16	C26	1.311881
C17	C18	1.405246
C17	C19	1.387169
C18	C21	1.507565
C18	C20	1.386799
C19	C22	1.386760
C19	H30	1.079362
C20	C23	1.387998
C20	H31	1.079983
C22	C23	1.379570
C22	H33	1.080978
C23	H34	1.081203
C26	C28	1.515823
C29	H36	1.089255
C29	H37	1.088555
C29	H38	1.085420

Solvation input


CPCM Dielectric	-0.04704649Eh
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	-2073.01264424	Eh
Nuclear Repulsion	3252.62593181	Eh
Electronic Energy	-5325.63857605	Eh
One Electron Energy	-9325.34711329	Eh
Two Electron Energy	3999.70853725	Eh
Potential Energy	-4139.16582535	Eh
Kinetic Energy	2066.15318112	Eh
Virial Ratio	2.00331992
Dispersion correction	-0.020663810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.96306	-22.51316	1.44991
y	0.92918	-2.41667	-1.48749
z	-5.63624	6.79990	1.16367
μ [Debye]			6.05192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01264424	Eh
Final Single Point Energy	-2073.03330805
CPCM Dielectric	-0.04704649	Eh
Nuclear Repulsion	3252.62593181	Eh
Dispersion correction	-0.020663810	Eh

Report data

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