triasulfuron_CONF6_water

Title:	triasulfuron_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428776
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triasulfuron_CONF6_water
Cl	1.527454	2.293219	0.219316
S	-2.006290	-1.271712	-0.883398
O	-1.461081	1.514164	-0.173736
O	-2.571525	-2.606910	-0.854949
O	-1.807018	-0.622050	-2.166349
O	-1.108870	-2.103859	1.814691
O	3.218293	-0.126131	-2.283373
N	-0.483212	-1.305720	-0.216682
N	1.060398	-1.570154	1.500597
N	3.257418	-0.964698	1.581663
N	2.100437	-0.901883	-0.462058
N	4.352907	-0.243176	-0.372997
C	-2.963529	-0.244768	0.175031
C	-2.608531	1.097966	0.371334
C	-4.119440	-0.773731	0.732700
C	-3.457485	1.899270	1.130856
C	-4.951851	0.032563	1.487347
C	-4.614343	1.364147	1.675949
C	-1.116716	2.890195	-0.079744
C	-0.244307	-1.693153	1.068550
C	0.222995	3.095152	-0.721896
C	2.174645	-1.126313	0.840856
C	4.328819	-0.529437	0.921179
C	3.206639	-0.433540	-1.008961
C	5.583889	-0.368405	1.697808
C	2.004306	-0.230953	-3.031514
H	-4.375705	-1.811416	0.573620
H	-3.232845	2.941676	1.305577
H	0.303477	-0.964978	-0.784512
H	-5.854738	-0.375629	1.918176
H	-5.258818	2.007083	2.260302
H	-1.851029	3.501827	-0.614201
H	-1.089739	3.218644	0.962213
H	1.196032	-1.790746	2.479696
H	0.446106	4.158866	-0.741627
H	0.257241	2.707739	-1.737958
H	6.319733	0.214875	1.151788
H	5.386472	0.101503	2.659792
H	6.010383	-1.352784	1.902362
H	2.255460	0.083974	-4.039462
H	1.635435	-1.255058	-3.056856
H	1.234953	0.428394	-2.629735

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.797384
S2	C13	1.758179
S2	N8	1.662959
S2	O5	1.451803
S2	O4	1.450191
O3	C19	1.421578
O3	C14	1.336774
O6	C20	1.213621
O7	C26	1.429849
O7	C24	1.311016
N8	C20	1.363452
N8	H29	1.028307
N9	C20	1.379873
N9	C22	1.368868
N9	H34	1.012765
N10	C23	1.331762
N10	C22	1.321859
N11	C22	1.324183
N11	C24	1.319898
N12	C23	1.325676
N12	C24	1.324620
C13	C14	1.402674
C13	C15	1.388138
C14	C16	1.392726
C15	C17	1.382935
C15	H27	1.080633
C16	C18	1.386291
C16	H28	1.080556
C17	C18	1.386578
C17	H30	1.080481
C18	H31	1.081750
C19	C21	1.499731
C19	H32	1.094967
C19	H33	1.092832
C21	H36	1.087954
C21	H35	1.087040
C23	C25	1.484683
C25	H39	1.092127
C25	H38	1.088669
C25	H37	1.086195
C26	H42	1.089986
C26	H41	1.088806
C26	H40	1.085457

Solvation input


CPCM Dielectric	-0.05910718Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2051.61104008	Eh
Nuclear Repulsion	2938.86020395	Eh
Electronic Energy	-4990.47124403	Eh
One Electron Energy	-8661.48891916	Eh
Two Electron Energy	3671.01767514	Eh
Potential Energy	-4096.83651263	Eh
Kinetic Energy	2045.22547255	Eh
Virial Ratio	2.00312218
Dispersion correction	-0.025361389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21918	-0.94838	0.27081
y	8.66467	-5.18289	3.48178
z	0.71663	0.01914	0.73577
μ [Debye]			9.07157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.61104008	Eh
Final Single Point Energy	-2051.63640147
CPCM Dielectric	-0.05910718	Eh
Nuclear Repulsion	2938.86020395	Eh
Dispersion correction	-0.025361389	Eh

Report data

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