thifensulfuron_CONF7_water

Title:	thifensulfuron_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426022
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_CONF7_water
S	-1.748761	-1.819300	0.113733
S	-3.432466	2.100332	-0.207046
O	-2.426345	-2.689685	1.050511
O	-1.513857	-2.281495	-1.237467
O	-0.969464	2.507203	-1.485911
O	-0.993605	-0.512547	2.639753
O	-0.181084	0.410934	-1.515483
O	3.401777	-1.321000	-1.784880
N	-0.243390	-1.438052	0.707658
N	1.133398	-0.088940	2.015547
N	3.145502	0.854807	1.508716
N	2.239761	-0.792800	0.099004
N	4.279106	0.232457	-0.457285
C	-2.637828	-0.291203	0.113252
C	-2.249133	0.892809	-0.469341
C	-3.890638	-0.214026	0.760439
C	-4.434072	1.030550	0.651447
C	-0.099214	-0.680448	1.840435
C	-1.022833	1.217636	-1.210860
C	2.207962	-0.012151	1.168252
C	4.169112	0.936142	0.661106
C	3.288798	-0.616310	-0.685782
C	5.271001	1.867669	1.008905
C	0.182126	2.984438	-2.189625
C	2.381839	-2.267171	-2.113429
H	-4.368672	-1.028980	1.280392
H	0.544201	-1.455412	0.046636
H	-5.381223	1.363460	1.047273
H	4.892897	2.752547	1.515781
H	5.957333	1.367040	1.695782
H	5.835873	2.161645	0.128396
H	1.090103	2.813171	-1.613988
H	0.272168	2.512861	-3.166229
H	0.031230	4.051129	-2.314943
H	2.273811	-3.023501	-1.337269
H	2.710428	-2.743408	-3.032055
H	1.426550	-1.774618	-2.291311
H	1.195682	0.494781	2.840426

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	1.767914
S1	N9	1.662600
S1	O4	1.447254
S1	O3	1.447150
S2	C15	1.710903
S2	C17	1.698428
O5	C24	1.431477
O5	C19	1.319653
O6	C18	1.211212
O7	C19	1.205033
O8	C25	1.429496
O8	C22	1.310484
N9	C18	1.370377
N9	H27	1.028373
N10	C18	1.378361
N10	C20	1.370581
N10	H38	1.012440
N11	C21	1.331479
N11	C20	1.321557
N12	C20	1.324279
N12	C22	1.321937
N13	C21	1.325922
N13	C22	1.324132
C14	C16	1.412211
C14	C15	1.375639
C15	C19	1.469413
C16	C17	1.362413
C16	H26	1.078433
C17	H28	1.079167
C21	C23	1.484206
C23	H30	1.092466
C23	H29	1.087610
C23	H31	1.086645
C24	H32	1.088629
C24	H33	1.088232
C24	H34	1.084575
C25	H37	1.089416
C25	H35	1.089096
C25	H36	1.085655

Solvation input


CPCM Dielectric	-0.04867670Eh
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	-1986.80083190	Eh
Nuclear Repulsion	2777.39274160	Eh
Electronic Energy	-4764.19357350	Eh
One Electron Energy	-8252.15415248	Eh
Two Electron Energy	3487.96057898	Eh
Potential Energy	-3967.40593223	Eh
Kinetic Energy	1980.60510032	Eh
Virial Ratio	2.00312820
Dispersion correction	-0.022033370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.83687	-15.07218	0.76468
y	7.10251	-4.02023	3.08229
z	-4.98819	4.62583	-0.36236
μ [Debye]			8.12444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.8008319	Eh
Final Single Point Energy	-1986.82286527
CPCM Dielectric	-0.0486767	Eh
Nuclear Repulsion	2777.3927416	Eh
Dispersion correction	-0.022033370	Eh

Report data

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