thifensulfuron_CONF15_water

Title:	thifensulfuron_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426058
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_CONF15_water
S	-1.724542	-1.793448	0.016827
S	-3.488813	2.102622	-0.060654
O	-2.389669	-2.741841	0.884911
O	-1.503937	-2.136225	-1.372552
O	-1.112722	2.617880	-1.443830
O	-0.922903	-0.697675	2.633674
O	-0.167800	0.587558	-1.406951
O	3.380372	-1.194184	-1.921918
N	-0.212228	-1.468404	0.620410
N	1.201988	-0.253038	2.012347
N	3.234117	0.677259	1.560913
N	2.263208	-0.810184	0.022986
N	4.329099	0.194687	-0.465859
C	-2.623354	-0.277118	0.145656
C	-2.278337	0.940641	-0.394534
C	-3.863004	-0.259692	0.822405
C	-4.440577	0.973944	0.778143
C	-0.042827	-0.809300	1.809093
C	-1.071309	1.335971	-1.133858
C	2.267721	-0.129869	1.159158
C	4.251518	0.801169	0.711018
C	3.307274	-0.594849	-0.758304
C	5.384359	1.667397	1.122504
C	0.019095	3.171803	-2.124500
C	2.304745	-2.039041	-2.338845
H	-4.310137	-1.108183	1.315319
H	0.564431	-1.430279	-0.052869
H	-5.386030	1.265328	1.209008
H	5.937580	2.032532	0.261445
H	5.040416	2.506896	1.722153
H	6.072267	1.085015	1.739746
H	0.913177	3.112449	-1.504942
H	0.195778	2.668791	-3.073787
H	-0.226733	4.213251	-2.305985
H	2.172245	-2.881283	-1.660953
H	2.589818	-2.411714	-3.317794
H	1.374404	-1.479796	-2.428357
H	1.289491	0.252609	2.884888

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	1.767404
S1	N9	1.660440
S1	O4	1.447942
S1	O3	1.447554
S2	C15	1.710827
S2	C17	1.698043
O5	C24	1.432184
O5	C19	1.319503
O6	C18	1.211168
O7	C19	1.204587
O8	C25	1.429890
O8	C22	1.310932
N9	C18	1.369701
N9	H27	1.028571
N10	C18	1.378515
N10	C20	1.370726
N10	H38	1.012257
N11	C21	1.331458
N11	C20	1.321660
N12	C20	1.324287
N12	C22	1.321687
N13	C21	1.326227
N13	C22	1.324016
C14	C16	1.412454
C14	C15	1.376146
C15	C19	1.469627
C16	C17	1.362867
C16	H26	1.078346
C17	H28	1.079088
C21	C23	1.484251
C23	H31	1.092417
C23	H30	1.087490
C23	H29	1.086646
C24	H32	1.089384
C24	H33	1.088753
C24	H34	1.085349
C25	H35	1.089250
C25	H37	1.089175
C25	H36	1.085584

Solvation input


CPCM Dielectric	-0.04818495Eh
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	-1986.80119817	Eh
Nuclear Repulsion	2768.95949251	Eh
Electronic Energy	-4755.76069069	Eh
One Electron Energy	-8235.35483156	Eh
Two Electron Energy	3479.59414087	Eh
Potential Energy	-3967.40171490	Eh
Kinetic Energy	1980.60051673	Eh
Virial Ratio	2.00313071
Dispersion correction	-0.021740933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.52435	-14.85603	0.66832
y	7.43075	-4.32184	3.10891
z	-4.95197	4.70169	-0.25028
μ [Debye]			8.10774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80119817	Eh
Final Single Point Energy	-1986.82293911
CPCM Dielectric	-0.04818495	Eh
Nuclear Repulsion	2768.95949251	Eh
Dispersion correction	-0.021740933	Eh

Report data

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