thifensulfuron_CONF49_water

Title:	thifensulfuron_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426026
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13N5O6S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
thifensulfuron_CONF49_water
S	-1.731262	-0.351503	-1.960927
S	-3.734956	1.301179	1.434033
O	-2.395575	-1.484276	-2.570251
O	-1.372835	0.782930	-2.784804
O	-1.315113	2.702340	1.551791
O	-1.273728	-2.382399	0.102311
O	-0.260647	1.850592	-0.233445
O	5.181106	-1.122752	1.757271
N	-0.307131	-0.856669	-1.272498
N	0.908080	-1.901770	0.412985
N	2.238600	-0.397286	-0.761283
N	3.038586	-1.553458	1.123031
N	4.434765	-0.038310	-0.028481
C	-2.742731	0.156361	-0.604368
C	-2.440423	1.118305	0.330384
C	-4.018021	-0.422983	-0.423199
C	-4.665044	0.116992	0.647461
C	-0.295495	-1.754597	-0.241756
C	-1.217929	1.916669	0.494708
C	2.099562	-1.250471	0.237744
C	3.433959	0.190825	-0.855091
C	4.176823	-0.915592	0.939571
C	3.631084	1.138147	-1.980387
C	-0.190035	3.527620	1.869145
C	5.012790	-2.030908	2.847454
H	-4.439004	-1.196733	-1.045189
H	0.545716	-0.299679	-1.433357
H	-5.649175	-0.137664	1.010076
H	3.670234	0.582190	-2.919167
H	2.792546	1.829447	-2.052997
H	4.555127	1.698294	-1.872614
H	0.688834	2.923305	2.089813
H	0.033181	4.219274	1.058262
H	-0.474958	4.087580	2.754021
H	4.222990	-1.701434	3.520772
H	5.960970	-2.029555	3.376467
H	4.796459	-3.038869	2.496798
H	0.880826	-2.558087	1.183177

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	C14	1.766705
S1	N9	1.660505
S1	O3	1.447675
S1	O4	1.447129
S2	C15	1.710935
S2	C17	1.698840
O5	C24	1.430944
O5	C19	1.320662
O6	C18	1.212212
O7	C19	1.204559
O8	C25	1.428837
O8	C22	1.311538
N9	C18	1.367055
N9	H27	1.031243
N10	C18	1.378020
N10	C20	1.369134
N10	H38	1.012270
N11	C21	1.335499
N11	C20	1.321102
N12	C20	1.325632
N12	C22	1.317617
N13	C22	1.331647
N13	C21	1.318105
C14	C16	1.412383
C14	C15	1.374950
C15	C19	1.469312
C16	C17	1.362543
C16	H26	1.078326
C17	H28	1.079284
C21	C23	1.484105
C23	H29	1.091755
C23	H30	1.089180
C23	H31	1.085926
C24	H32	1.089175
C24	H33	1.088918
C24	H34	1.085238
C25	H37	1.088919
C25	H35	1.088896
C25	H36	1.085772

Solvation input


CPCM Dielectric	-0.05216632Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1986.80272804	Eh
Nuclear Repulsion	2711.36148568	Eh
Electronic Energy	-4698.16421372	Eh
One Electron Energy	-8120.56068671	Eh
Two Electron Energy	3422.39647298	Eh
Potential Energy	-3967.40060199	Eh
Kinetic Energy	1980.59787395	Eh
Virial Ratio	2.00313282
Dispersion correction	-0.019812464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.77306	-15.90033	0.87274
y	4.20415	-3.38672	0.81742
z	8.01111	-4.41571	3.59540
μ [Debye]			9.63094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80272804	Eh
Final Single Point Energy	-1986.8225405
CPCM Dielectric	-0.05216632	Eh
Nuclear Repulsion	2711.36148568	Eh
Dispersion correction	-0.019812464	Eh

Report data

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