thifensulfuron_CONF33_water

Title:	thifensulfuron_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426041
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_CONF33_water
S	-1.688088	-1.734493	0.020395
S	-3.615266	2.067725	0.331656
O	-1.421731	-2.131135	1.386228
O	-2.328476	-2.674689	-0.874597
O	-1.337443	2.519787	1.911785
O	-1.014366	-0.573479	-2.590360
O	-0.269141	0.569858	1.636857
O	3.580130	-1.125021	1.671804
N	-0.207162	-1.309739	-0.601365
N	1.154642	-0.177072	-2.112757
N	3.300025	0.558168	-1.897150
N	2.317488	-0.699978	-0.172110
N	4.523803	0.075597	0.054399
C	-2.650895	-0.253961	-0.028456
C	-2.374187	0.926722	0.620228
C	-3.863230	-0.226742	-0.752891
C	-4.488473	0.978001	-0.636336
C	-0.090905	-0.687000	-1.814175
C	-1.210568	1.294429	1.437604
C	2.295067	-0.109575	-1.357827
C	4.396532	0.625047	-1.145636
C	3.455580	-0.574868	0.488562
C	5.564923	1.348337	-1.707450
C	-0.258350	3.035106	2.699011
C	2.471024	-1.834810	2.229146
H	-4.256340	-1.048852	-1.329375
H	0.593436	-1.263538	0.042100
H	-5.425939	1.270978	-1.083793
H	6.112187	0.679665	-2.375730
H	5.249362	2.207373	-2.295446
H	6.246639	1.670140	-0.924843
H	-0.559363	4.035260	2.993307
H	-0.094178	2.428579	3.588497
H	0.659906	3.088904	2.115524
H	2.166091	-2.664985	1.592637
H	1.627708	-1.169014	2.407252
H	2.823002	-2.226043	3.178975
H	1.206801	0.283698	-3.012594

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	1.766737
S1	N9	1.661368
S1	O4	1.447438
S1	O3	1.446987
S2	C15	1.710391
S2	C17	1.699117
O5	C24	1.431684
O5	C19	1.320018
O6	C18	1.211664
O7	C19	1.204570
O8	C25	1.429876
O8	C22	1.310818
N9	C18	1.368294
N9	H27	1.028173
N10	C18	1.378610
N10	C20	1.369323
N10	H38	1.012293
N11	C21	1.331005
N11	C20	1.321624
N12	C20	1.324765
N12	C22	1.321890
N13	C21	1.325963
N13	C22	1.323897
C14	C16	1.412552
C14	C15	1.375271
C15	C19	1.468782
C16	C17	1.362321
C16	H26	1.078302
C17	H28	1.079303
C21	C23	1.484561
C23	H29	1.092345
C23	H30	1.087778
C23	H31	1.086631
C24	H34	1.089287
C24	H33	1.089042
C24	H32	1.085139
C25	H35	1.089641
C25	H36	1.089123
C25	H37	1.085876

Solvation input


CPCM Dielectric	-0.04859239Eh
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	-1986.80265908	Eh
Nuclear Repulsion	2743.33460341	Eh
Electronic Energy	-4730.13726249	Eh
One Electron Energy	-8184.12399937	Eh
Two Electron Energy	3453.98673689	Eh
Potential Energy	-3967.39943332	Eh
Kinetic Energy	1980.59677424	Eh
Virial Ratio	2.00313334
Dispersion correction	-0.020925860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.63473	-15.09805	0.53668
y	6.90085	-3.81958	3.08126
z	4.58411	-4.20457	0.37953
μ [Debye]			8.00818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80265908	Eh
Final Single Point Energy	-1986.82358494
CPCM Dielectric	-0.04859239	Eh
Nuclear Repulsion	2743.33460341	Eh
Dispersion correction	-0.020925860	Eh

Report data

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