triasulfuron_CONF38_water

Title:	triasulfuron_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428784
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_CONF38_water
Cl	-0.840487	-3.661735	-0.903642
S	-1.706511	1.357409	-1.421672
O	-1.010352	-0.839178	0.354363
O	-1.626548	0.263410	-2.372813
O	-2.242524	2.629719	-1.863786
O	-0.587111	3.152655	0.641117
O	2.925550	-1.543377	-1.597095
N	-0.127357	1.572282	-0.925413
N	1.401343	2.094623	0.754238
N	3.291384	1.000933	1.410689
N	2.145298	0.299747	-0.517043
N	4.051700	-0.871148	0.202016
C	-2.575668	0.857925	0.030170
C	-2.136088	-0.249882	0.772131
C	-3.712709	1.565697	0.395850
C	-2.870412	-0.626442	1.893651
C	-4.438233	1.174597	1.507041
C	-4.009577	0.081610	2.245666
C	-0.400375	-1.875529	1.108560
C	0.169626	2.326589	0.176835
C	-0.990298	-3.235154	0.833608
C	2.305897	1.089884	0.533895
C	4.148460	0.005928	1.192340
C	3.030150	-0.677468	-0.618359
C	5.307423	-0.110153	2.113313
C	1.847691	-1.407158	-2.527764
H	-4.032274	2.422533	-0.180275
H	-2.573307	-1.468639	2.502959
H	0.540162	0.831464	-1.181513
H	-5.325749	1.720531	1.793866
H	-4.566301	-0.232440	3.118557
H	0.652423	-1.860192	0.828393
H	-0.452828	-1.672558	2.182195
H	1.596490	2.678555	1.558958
H	-2.044955	-3.305004	1.092918
H	-0.441632	-3.979464	1.408058
H	5.033480	0.168740	3.128466
H	5.722263	-1.114559	2.107553
H	6.091338	0.577928	1.787093
H	1.948022	-2.242421	-3.214736
H	0.879777	-1.464748	-2.031422
H	1.921750	-0.472531	-3.083252

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	1.795119
S2	C13	1.764303
S2	N8	1.669183
S2	O4	1.451860
S2	O5	1.449672
O3	C19	1.419475
O3	C14	1.337565
O6	C20	1.212680
O7	C26	1.430552
O7	C24	1.310978
N8	C20	1.368258
N8	H29	1.029553
N9	C20	1.379974
N9	C22	1.369770
N9	H34	1.013229
N10	C23	1.331274
N10	C22	1.322068
N11	C22	1.324605
N11	C24	1.322187
N12	C23	1.326411
N12	C24	1.324421
C13	C14	1.403913
C13	C15	1.388353
C14	C16	1.392421
C15	C17	1.383506
C15	H27	1.080838
C16	C18	1.386704
C16	H28	1.081121
C17	C18	1.387059
C17	H30	1.080739
C18	H31	1.081900
C19	C21	1.507378
C19	H33	1.093911
C19	H32	1.089547
C21	H36	1.088588
C21	H35	1.088312
C23	C25	1.484878
C25	H39	1.092885
C25	H37	1.087824
C25	H38	1.086718
C26	H42	1.089761
C26	H41	1.089279
C26	H40	1.086122

Solvation input


CPCM Dielectric	-0.06473250Eh
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	-2051.60891308	Eh
Nuclear Repulsion	2937.76248247	Eh
Electronic Energy	-4989.37139555	Eh
One Electron Energy	-8658.07027966	Eh
Two Electron Energy	3668.69888411	Eh
Potential Energy	-4096.79078879	Eh
Kinetic Energy	2045.18187571	Eh
Virial Ratio	2.00314253
Dispersion correction	-0.026231336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.57242	-5.38342	1.18900
y	-4.12591	1.96302	-2.16289
z	12.75937	-9.05934	3.70003
μ [Debye]			11.30516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.60891308	Eh
Final Single Point Energy	-2051.63514442
CPCM Dielectric	-0.0647325	Eh
Nuclear Repulsion	2937.76248247	Eh
Dispersion correction	-0.026231336	Eh

Report data

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