thifensulfuron_CONF20_water

Title:	thifensulfuron_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426054
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_CONF20_water
S	-1.722969	-1.774679	0.020049
S	-3.524606	2.092333	0.312357
O	-1.449002	-2.180142	1.381963
O	-2.398691	-2.696394	-0.868083
O	-1.128706	2.548692	1.697920
O	-1.056674	-0.588274	-2.582837
O	-0.194694	0.516651	1.568993
O	3.530086	-1.189498	1.682857
N	-0.240089	-1.383660	-0.620130
N	1.103606	-0.169154	-2.083467
N	3.200984	0.671779	-1.792483
N	2.274080	-0.743986	-0.161569
N	4.423085	0.152748	0.150647
C	-2.649076	-0.269915	-0.013443
C	-2.305678	0.922324	0.580552
C	-3.894638	-0.228416	-0.678057
C	-4.479064	0.997629	-0.568997
C	-0.132533	-0.714553	-1.809662
C	-1.093820	1.281725	1.329232
C	2.229957	-0.083663	-1.308961
C	4.282273	0.757801	-1.021002
C	3.390378	-0.584573	0.528585
C	5.417206	1.571538	-1.524170
C	0.001808	3.057528	2.414047
C	2.462343	-2.001776	2.177186
H	-4.339206	-1.055327	-1.208539
H	0.565504	-1.353179	0.018315
H	-5.429342	1.304323	-0.978393
H	5.064722	2.428644	-2.093364
H	6.055375	1.907562	-0.711331
H	6.024730	0.960902	-2.196082
H	0.905764	2.999230	1.808734
H	-0.225752	4.097595	2.624639
H	0.151136	2.521098	3.349989
H	1.573437	-1.405049	2.377144
H	2.824604	-2.423241	3.109806
H	2.223415	-2.811061	1.488238
H	1.146359	0.334914	-2.960346

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	1.767232
S1	N9	1.661824
S1	O4	1.447390
S1	O3	1.447159
S2	C15	1.710741
S2	C17	1.698868
O5	C24	1.431717
O5	C19	1.319982
O6	C18	1.211521
O7	C19	1.204679
O8	C25	1.429766
O8	C22	1.310647
N9	C18	1.369036
N9	H27	1.028358
N10	C18	1.378575
N10	C20	1.369611
N10	H38	1.012338
N11	C21	1.331078
N11	C20	1.321885
N12	C20	1.324568
N12	C22	1.322061
N13	C21	1.326152
N13	C22	1.323995
C14	C16	1.412395
C14	C15	1.375568
C15	C19	1.469112
C16	C17	1.362584
C16	H26	1.078348
C17	H28	1.079210
C21	C23	1.484392
C23	H31	1.092441
C23	H29	1.087593
C23	H30	1.086683
C24	H32	1.089467
C24	H34	1.089056
C24	H33	1.085298
C25	H37	1.089348
C25	H35	1.089137
C25	H36	1.085655

Solvation input


CPCM Dielectric	-0.04862392Eh
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	-1986.80185864	Eh
Nuclear Repulsion	2758.40980636	Eh
Electronic Energy	-4745.21166500	Eh
One Electron Energy	-8214.24125640	Eh
Two Electron Energy	3469.02959140	Eh
Potential Energy	-3967.39927338	Eh
Kinetic Energy	1980.59741474	Eh
Virial Ratio	2.00313261
Dispersion correction	-0.021367648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.85392	-15.19778	0.65615
y	7.09128	-3.99601	3.09527
z	4.36510	-4.05573	0.30936
μ [Debye]			8.08074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80185864	Eh
Final Single Point Energy	-1986.82322629
CPCM Dielectric	-0.04862392	Eh
Nuclear Repulsion	2758.40980636	Eh
Dispersion correction	-0.021367648	Eh

Report data

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