thifensulfuron_CONF43_water

Title:	thifensulfuron_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426031
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_CONF43_water
S	-1.743938	-0.435727	-1.974342
S	-3.678209	1.341891	1.396711
O	-2.412926	-1.597283	-2.522409
O	-1.387945	0.652062	-2.859708
O	-1.191987	2.645572	1.482184
O	-1.284016	-2.428046	0.124802
O	-0.279717	1.888829	-0.420167
O	5.143171	-1.096005	1.820053
N	-0.319983	-0.907869	-1.259780
N	0.900161	-1.954995	0.422742
N	2.193197	-0.375424	-0.688746
N	3.017773	-1.570952	1.160139
N	4.364950	0.041923	0.083067
C	-2.742492	0.140741	-0.635588
C	-2.408429	1.117973	0.272454
C	-4.022229	-0.416268	-0.418571
C	-4.641741	0.157150	0.651065
C	-0.307101	-1.802162	-0.224666
C	-1.175830	1.911626	0.383811
C	2.075050	-1.266824	0.278803
C	3.362393	0.267347	-0.742460
C	4.134441	-0.887592	1.009015
C	3.518071	1.284025	-1.813161
C	-0.051787	3.472016	1.738393
C	5.003486	-2.048339	2.876152
H	-4.464332	-1.198405	-1.015183
H	0.527188	-0.339568	-1.415391
H	-5.623488	-0.073446	1.035850
H	3.549528	0.789085	-2.785979
H	2.660135	1.956542	-1.823874
H	4.429686	1.860470	-1.687209
H	0.084324	4.212019	0.951195
H	-0.257173	3.975432	2.677484
H	0.852385	2.872425	1.838910
H	4.205526	-1.766552	3.561976
H	5.952078	-2.038242	3.404610
H	4.816525	-3.049193	2.489656
H	0.876750	-2.621298	1.184542

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	1.766830
S1	N9	1.661675
S1	O3	1.448149
S1	O4	1.447028
S2	C15	1.710682
S2	C17	1.699410
O5	C24	1.431331
O5	C19	1.321121
O6	C18	1.211702
O7	C19	1.204126
O8	C25	1.428915
O8	C22	1.311013
N9	C18	1.367986
N9	H27	1.031930
N10	C18	1.378396
N10	C20	1.369183
N10	H38	1.012347
N11	C21	1.335312
N11	C20	1.320872
N12	C20	1.325886
N12	C22	1.317864
N13	C22	1.332108
N13	C21	1.318117
C14	C16	1.412474
C14	C15	1.375180
C15	C19	1.470233
C16	C17	1.362617
C16	H26	1.078489
C17	H28	1.079380
C21	C23	1.484679
C23	H29	1.091939
C23	H30	1.090160
C23	H31	1.085907
C24	H34	1.089560
C24	H32	1.088950
C24	H33	1.085128
C25	H35	1.089265
C25	H37	1.089056
C25	H36	1.085908

Solvation input


CPCM Dielectric	-0.05237364Eh
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	-1986.80234895	Eh
Nuclear Repulsion	2718.14856763	Eh
Electronic Energy	-4704.95091659	Eh
One Electron Energy	-8133.99821882	Eh
Two Electron Energy	3429.04730223	Eh
Potential Energy	-3967.38859142	Eh
Kinetic Energy	1980.58624246	Eh
Virial Ratio	2.00313852
Dispersion correction	-0.020089854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.82270	-15.85237	0.97033
y	4.52583	-3.62603	0.89980
z	8.23864	-4.61115	3.62749
μ [Debye]			9.81472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80234895	Eh
Final Single Point Energy	-1986.82243881
CPCM Dielectric	-0.05237364	Eh
Nuclear Repulsion	2718.14856763	Eh
Dispersion correction	-0.020089854	Eh

Report data

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