triasulfuron_CONF41_water

Title:	triasulfuron_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428780
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_CONF41_water
Cl	-0.841126	-3.545259	-0.828753
S	-1.693195	1.262913	-1.385915
O	-0.879753	-0.778462	0.511276
O	-1.618026	0.119219	-2.278183
O	-2.269527	2.497419	-1.880244
O	-0.561095	3.123378	0.610223
O	3.049572	-1.455782	-1.726283
N	-0.104854	1.532469	-0.944256
N	1.419332	2.053677	0.744431
N	3.293372	0.937857	1.414259
N	2.205146	0.311370	-0.571607
N	4.112488	-0.862836	0.137408
C	-2.520039	0.822984	0.110059
C	-2.032765	-0.226132	0.903431
C	-3.681780	1.503903	0.446550
C	-2.746881	-0.577154	2.045732
C	-4.387667	1.138429	1.578809
C	-3.913613	0.100121	2.366868
C	-0.292771	-1.850312	1.230671
C	0.194581	2.291132	0.155503
C	-0.933571	-3.179496	0.925408
C	2.332919	1.059220	0.513454
C	4.164897	-0.039774	1.176353
C	3.110064	-0.644206	-0.698945
C	5.287776	-0.206403	2.133576
C	1.968694	-1.315754	-2.652144
H	-4.036373	2.317694	-0.170074
H	-2.411063	-1.372915	2.695959
H	0.572411	0.803745	-1.208821
H	-5.295913	1.661281	1.842823
H	-4.455802	-0.193353	3.255901
H	0.754992	-1.858514	0.932568
H	-0.322905	-1.674912	2.309539
H	1.602740	2.622690	1.562498
H	-1.983315	-3.219909	1.208532
H	-0.400447	-3.963089	1.460057
H	6.114705	0.440963	1.832412
H	4.995333	0.082652	3.140267
H	5.654514	-1.229792	2.137806
H	2.122991	-2.088053	-3.399909
H	1.007769	-1.475739	-2.163423
H	1.980340	-0.339562	-3.135538

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	1.794271
S2	C13	1.764978
S2	N8	1.670494
S2	O4	1.452525
S2	O5	1.449319
O3	C19	1.418076
O3	C14	1.337270
O6	C20	1.212621
O7	C26	1.430078
O7	C24	1.310625
N8	C20	1.369197
N8	H29	1.029428
N9	C20	1.379578
N9	C22	1.370013
N9	H34	1.013236
N10	C23	1.331134
N10	C22	1.322365
N11	C22	1.323995
N11	C24	1.322202
N12	C23	1.326493
N12	C24	1.323684
C13	C14	1.402683
C13	C15	1.387991
C14	C16	1.392131
C15	C17	1.383423
C15	H27	1.080841
C16	C18	1.386756
C16	H28	1.081113
C17	C18	1.387028
C17	H30	1.080735
C18	H31	1.081885
C19	C21	1.506831
C19	H33	1.093448
C19	H32	1.089376
C21	H36	1.088158
C21	H35	1.088005
C23	C25	1.484890
C25	H37	1.092517
C25	H38	1.087429
C25	H39	1.087125
C26	H41	1.089872
C26	H42	1.089383
C26	H40	1.086005

Solvation input


CPCM Dielectric	-0.06464092Eh
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	-2051.60835737	Eh
Nuclear Repulsion	2945.58376269	Eh
Electronic Energy	-4997.19212006	Eh
One Electron Energy	-8673.87696865	Eh
Two Electron Energy	3676.68484859	Eh
Potential Energy	-4096.80634668	Eh
Kinetic Energy	2045.19798931	Eh
Virial Ratio	2.00313435
Dispersion correction	-0.026298297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.84303	-5.55784	1.28518
y	-4.22350	2.11284	-2.11065
z	12.75492	-9.02564	3.72928
μ [Debye]			11.37127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.60835737	Eh
Final Single Point Energy	-2051.63465567
CPCM Dielectric	-0.06464092	Eh
Nuclear Repulsion	2945.58376269	Eh
Dispersion correction	-0.026298297	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License