thifensulfuron_CONF25_water

Title:	thifensulfuron_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426049
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_CONF25_water
S	-1.724713	-1.759296	-0.088754
S	-3.561928	2.093706	0.154558
O	-2.320535	-2.776364	0.751069
O	-1.564226	-2.014178	-1.504023
O	-1.311139	2.709223	-1.394989
O	-0.858413	-0.889175	2.572181
O	-0.349728	0.690155	-1.536088
O	3.432247	-0.939427	-2.043224
N	-0.195590	-1.421581	0.467454
N	1.259094	-0.398456	1.971600
N	3.354803	0.434633	1.664834
N	2.290975	-0.718011	-0.086350
N	4.447917	0.162169	-0.400692
C	-2.648679	-0.276737	0.177572
C	-2.368375	0.969302	-0.333166
C	-3.826923	-0.312806	0.955493
C	-4.424168	0.910560	1.015848
C	0.004924	-0.910497	1.722495
C	-1.232241	1.414673	-1.151194
C	2.336708	-0.227329	1.143434
C	4.390019	0.607964	0.846294
C	3.373450	-0.493860	-0.811933
C	5.567258	1.334775	1.384542
C	-0.259609	3.303784	-2.163132
C	2.323680	-1.669447	-2.574181
H	-4.216617	-1.190636	1.445654
H	0.552380	-1.293294	-0.225916
H	-5.334120	1.165919	1.536750
H	5.257374	2.156915	2.026299
H	6.162089	0.653011	1.996464
H	6.201493	1.711882	0.587021
H	-0.514668	4.355626	-2.246599
H	0.700519	3.201703	-1.657734
H	-0.200649	2.863863	-3.158201
H	2.140825	-2.581978	-2.007850
H	2.606176	-1.931330	-3.589255
H	1.422163	-1.058908	-2.601484
H	1.371034	-0.020378	2.903888

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	1.767095
S1	N9	1.661817
S1	O3	1.447320
S1	O4	1.446965
S2	C15	1.710768
S2	C17	1.698562
O5	C24	1.431524
O5	C19	1.319667
O6	C18	1.211516
O7	C19	1.204948
O8	C25	1.429603
O8	C22	1.310750
N9	C18	1.369869
N9	H27	1.027949
N10	C18	1.377382
N10	C20	1.369816
N10	H38	1.012242
N11	C21	1.331061
N11	C20	1.321578
N12	C20	1.324851
N12	C22	1.322296
N13	C21	1.325541
N13	C22	1.324376
C14	C16	1.412346
C14	C15	1.375513
C15	C19	1.469124
C16	C17	1.362706
C16	H26	1.078288
C17	H28	1.079148
C21	C23	1.484539
C23	H30	1.092280
C23	H29	1.088023
C23	H31	1.086510
C24	H33	1.089813
C24	H34	1.089573
C24	H32	1.085538
C25	H35	1.089440
C25	H37	1.089145
C25	H36	1.085708

Solvation input


CPCM Dielectric	-0.04891735Eh
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	-1986.80227175	Eh
Nuclear Repulsion	2751.17977736	Eh
Electronic Energy	-4737.98204911	Eh
One Electron Energy	-8199.77466196	Eh
Two Electron Energy	3461.79261285	Eh
Potential Energy	-3967.39426611	Eh
Kinetic Energy	1980.59199436	Eh
Virial Ratio	2.00313557
Dispersion correction	-0.021123577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.49771	-14.88926	0.60845
y	7.59532	-4.44976	3.14556
z	-4.70501	4.66168	-0.04334
μ [Debye]			8.14432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80227175	Eh
Final Single Point Energy	-1986.82339533
CPCM Dielectric	-0.04891735	Eh
Nuclear Repulsion	2751.17977736	Eh
Dispersion correction	-0.021123577	Eh

Report data

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