thifensulfuron_CONF46_gas

Title:	thifensulfuron_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426113
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_CONF46_gas
S	-1.905969	-1.704126	0.207058
S	-3.615263	2.224735	0.155578
O	-1.745183	-1.948875	1.617532
O	-2.563714	-2.657099	-0.649117
O	-1.646653	2.536479	2.135822
O	-0.928993	-0.970253	-2.521674
O	-0.432659	0.691757	1.766929
O	5.591195	0.390314	-1.300517
N	-0.361727	-1.417948	-0.357569
N	1.230500	-0.739122	-1.917385
N	2.166241	-0.848391	0.204864
N	3.420767	-0.172319	-1.664646
N	4.405327	-0.210886	0.481917
C	-2.734973	-0.154524	-0.040828
C	-2.487534	1.021703	0.623244
C	-3.827863	-0.074481	-0.931135
C	-4.395050	1.163654	-0.921357
C	-0.106151	-1.047248	-1.648066
C	-1.407589	1.360201	1.563034
C	2.300560	-0.590436	-1.083999
C	3.248783	-0.628264	0.952990
C	4.432668	-0.011276	-0.833533
C	3.112049	-0.883728	2.413327
C	-0.664099	3.024698	3.040685
C	5.712460	0.635216	-2.693383
H	-4.161412	-0.895947	-1.544744
H	0.385533	-1.307061	0.338944
H	-5.237476	1.497799	-1.506075
H	2.221293	-0.386151	2.796058
H	2.977607	-1.951895	2.590815
H	3.992711	-0.545565	2.950972
H	0.303158	3.148133	2.553157
H	-1.026068	3.990792	3.379989
H	-0.546028	2.358655	3.895242
H	5.044336	1.431691	-3.022043
H	5.503363	-0.259129	-3.280559
H	6.743911	0.939184	-2.847794
H	1.401895	-0.496622	-2.882091

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	1.774813
S1	N9	1.668947
S1	O3	1.440552
S1	O4	1.440077
S2	C15	1.713992
S2	C17	1.701102
O5	C24	1.422163
O5	C19	1.329988
O6	C18	1.202576
O7	C19	1.199533
O8	C25	1.419422
O8	C22	1.312072
N9	C18	1.366792
N9	H27	1.027533
N10	C18	1.397895
N10	C20	1.364430
N10	H38	1.009376
N11	C21	1.334183
N11	C20	1.321268
N12	C20	1.329224
N12	C22	1.319328
N13	C22	1.330789
N13	C21	1.316704
C14	C16	1.411900
C14	C15	1.373218
C15	C19	1.471077
C16	C17	1.361901
C16	H26	1.078229
C17	H28	1.078531
C21	C23	1.488806
C23	H30	1.091127
C23	H29	1.089730
C23	H31	1.085809
C24	H32	1.090186
C24	H34	1.089872
C24	H33	1.086042
C25	H35	1.090312
C25	H36	1.090115
C25	H37	1.086338

Total SCF energy

	Value	Units
Total Energy	-1986.77490701	Eh
Nuclear Repulsion	2692.42849657	Eh
Electronic Energy	-4679.20340358	Eh
One Electron Energy	-8082.04511140	Eh
Two Electron Energy	3402.84170782	Eh
Potential Energy	-3967.42610870	Eh
Kinetic Energy	1980.65120169	Eh
Virial Ratio	2.00309176
Dispersion correction	-0.019562482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.59845	-15.75672	0.84173
y	7.27073	-5.01665	2.25408
z	3.46339	-3.72288	-0.25949
μ [Debye]			6.15132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77490701	Eh
Final Single Point Energy	-1986.79446949
Nuclear Repulsion	2692.42849657	Eh
Dispersion correction	-0.019562482	Eh

Report data

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