thifensulfuron_CONF30_water

Title:	thifensulfuron_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426044
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_CONF30_water
S	-1.698571	-1.728318	-0.148058
S	-3.619670	2.068413	0.262193
O	-2.269813	-2.792196	0.650191
O	-1.541147	-1.922477	-1.573344
O	-1.432110	2.778398	-1.345737
O	-0.823284	-0.934867	2.538296
O	-0.395989	0.798917	-1.510640
O	3.432203	-0.835004	-2.098327
N	-0.172233	-1.384979	0.411527
N	1.306247	-0.466465	1.958420
N	3.431003	0.308222	1.688674
N	2.317776	-0.700905	-0.119132
N	4.498866	0.127150	-0.400525
C	-2.651265	-0.278722	0.186855
C	-2.408637	0.990663	-0.283579
C	-3.816444	-0.370805	0.979983
C	-4.439978	0.835238	1.094437
C	0.039159	-0.937225	1.687327
C	-1.300653	1.486248	-1.110681
C	2.386817	-0.286031	1.136908
C	4.466896	0.492343	0.874042
C	3.400565	-0.465832	-0.840851
C	5.681161	1.128569	1.443792
C	-0.406094	3.416662	-2.113777
C	2.290514	-1.485471	-2.661479
H	-4.178811	-1.274839	1.442858
H	0.575334	-1.239799	-0.278972
H	-5.346411	1.050540	1.639177
H	6.310571	0.356593	1.892710
H	6.266190	1.626050	0.674686
H	5.425086	1.837288	2.227703
H	-0.704191	4.456674	-2.197643
H	0.556500	3.354457	-1.607950
H	-0.328130	2.979600	-3.108118
H	1.416630	-0.835609	-2.647161
H	2.070475	-2.420454	-2.147384
H	2.556213	-1.700946	-3.691915
H	1.427694	-0.135671	2.907342

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	1.766670
S1	N9	1.661543
S1	O3	1.447534
S1	O4	1.447038
S2	C15	1.710559
S2	C17	1.698898
O5	C24	1.431773
O5	C19	1.319918
O6	C18	1.211595
O7	C19	1.204495
O8	C25	1.429581
O8	C22	1.310929
N9	C18	1.368516
N9	H27	1.027970
N10	C18	1.378629
N10	C20	1.369332
N10	H38	1.012239
N11	C21	1.330639
N11	C20	1.322084
N12	C20	1.324584
N12	C22	1.322335
N13	C21	1.326239
N13	C22	1.323548
C14	C16	1.412506
C14	C15	1.375324
C15	C19	1.468785
C16	C17	1.362510
C16	H26	1.078351
C17	H28	1.079221
C21	C23	1.484533
C23	H29	1.092534
C23	H31	1.087370
C23	H30	1.086863
C24	H33	1.089182
C24	H34	1.088952
C24	H32	1.085136
C25	H36	1.089451
C25	H35	1.089128
C25	H37	1.085737

Solvation input


CPCM Dielectric	-0.04871710Eh
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	-1986.80267459	Eh
Nuclear Repulsion	2744.52736457	Eh
Electronic Energy	-4731.33003915	Eh
One Electron Energy	-8186.50636933	Eh
Two Electron Energy	3455.17633017	Eh
Potential Energy	-3967.39764288	Eh
Kinetic Energy	1980.59496829	Eh
Virial Ratio	2.00313426
Dispersion correction	-0.020952025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.36745	-14.82896	0.53849
y	7.57960	-4.48627	3.09333
z	-4.61217	4.67418	0.06200
μ [Debye]			7.98243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80267459	Eh
Final Single Point Energy	-1986.82362661
CPCM Dielectric	-0.0487171	Eh
Nuclear Repulsion	2744.52736457	Eh
Dispersion correction	-0.020952025	Eh

Report data

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