thifensulfuron_CONF35_water

Title:	thifensulfuron_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426039
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_CONF35_water
S	-1.685934	-1.695531	-0.261857
S	-3.648166	2.039415	0.426705
O	-2.233457	-2.819060	0.467635
O	-1.542693	-1.793102	-1.697812
O	-1.536672	2.870700	-1.223617
O	-0.788123	-1.124507	2.471400
O	-0.457511	0.927578	-1.504524
O	3.436002	-0.643538	-2.166400
N	-0.158673	-1.365962	0.304209
N	1.341750	-0.623711	1.922248
N	3.487294	0.113277	1.716151
N	2.332865	-0.666451	-0.177111
N	4.541411	0.107824	-0.388074
C	-2.650031	-0.283981	0.185826
C	-2.442712	1.012918	-0.221525
C	-3.781535	-0.438336	1.017165
C	-4.416646	0.749382	1.222297
C	0.066686	-1.049893	1.615687
C	-1.369178	1.572501	-1.052605
C	2.422031	-0.387801	1.115199
C	4.525099	0.346634	0.916055
C	3.421359	-0.399937	-0.878603
C	5.758363	0.887993	1.540544
C	-0.549309	3.568759	-1.989014
C	2.270784	-1.198296	-2.781892
H	-4.111489	-1.372919	1.441925
H	0.585781	-1.168674	-0.376764
H	-5.303087	0.920648	1.813574
H	6.392016	1.380674	0.808097
H	5.519845	1.580531	2.344813
H	6.328082	0.065214	1.978527
H	0.431089	3.501852	-1.518786
H	-0.495712	3.185096	-3.006994
H	-0.870168	4.605371	-2.009588
H	1.422164	-0.520174	-2.706244
H	2.016437	-2.166693	-2.352305
H	2.528299	-1.330815	-3.828270
H	1.476705	-0.394166	2.898874

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	1.767025
S1	N9	1.661798
S1	O3	1.447155
S1	O4	1.446376
S2	C15	1.710853
S2	C17	1.699327
O5	C24	1.431085
O5	C19	1.320083
O6	C18	1.211821
O7	C19	1.204696
O8	C25	1.429797
O8	C22	1.310716
N9	C18	1.367721
N9	H27	1.028036
N10	C18	1.378912
N10	C20	1.368937
N10	H38	1.012276
N11	C21	1.331033
N11	C20	1.321744
N12	C20	1.325014
N12	C22	1.322097
N13	C21	1.325914
N13	C22	1.323993
C14	C16	1.412534
C14	C15	1.375087
C15	C19	1.468435
C16	C17	1.362395
C16	H26	1.078302
C17	H28	1.079221
C21	C23	1.484586
C23	H31	1.092417
C23	H30	1.087818
C23	H29	1.086614
C24	H32	1.089390
C24	H33	1.089198
C24	H34	1.085329
C25	H36	1.089509
C25	H35	1.088911
C25	H37	1.085717

Solvation input


CPCM Dielectric	-0.04907285Eh
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	-1986.80319060	Eh
Nuclear Repulsion	2738.09991530	Eh
Electronic Energy	-4724.90310590	Eh
One Electron Energy	-8173.67406787	Eh
Two Electron Energy	3448.77096197	Eh
Potential Energy	-3967.39765001	Eh
Kinetic Energy	1980.59445941	Eh
Virial Ratio	2.00313478
Dispersion correction	-0.020777019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.23786	-14.75018	0.48768
y	7.82067	-4.73321	3.08745
z	-4.20698	4.48234	0.27536
μ [Debye]			7.97575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.8031906	Eh
Final Single Point Energy	-1986.82396762
CPCM Dielectric	-0.04907285	Eh
Nuclear Repulsion	2738.0999153	Eh
Dispersion correction	-0.020777019	Eh

Report data

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