triasulfuron_CONF24_octanol

Title:	triasulfuron_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428810
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_CONF24_octanol
Cl	0.837444	-1.707759	4.014731
S	-1.591253	1.974304	-0.918023
O	-1.389084	0.057454	1.287577
O	-2.056787	2.618064	-2.128600
O	-1.137009	2.790157	0.191860
O	-1.289561	-0.203899	-2.894521
O	3.571876	1.013720	0.902491
N	-0.271291	1.021811	-1.279113
N	0.806443	-0.777978	-2.291805
N	2.800870	-1.768110	-1.800723
N	2.155578	0.186516	-0.669242
N	4.196589	-0.849570	-0.143630
C	-2.828462	0.838800	-0.383932
C	-2.593482	-0.006405	0.710502
C	-4.047433	0.831826	-1.047495
C	-3.609906	-0.868112	1.111790
C	-5.056591	-0.016040	-0.626666
C	-4.827575	-0.860573	0.448552
C	-1.067844	-0.866298	2.318885
C	-0.323363	0.014834	-2.199312
C	0.359714	-0.569250	2.717842
C	1.959250	-0.776898	-1.557855
C	3.905896	-1.762596	-1.060380
C	3.290175	0.103332	0.004392
C	4.894685	-2.847258	-1.298097
C	2.670410	2.107537	1.089991
H	-4.210725	1.485959	-1.892538
H	-3.469037	-1.546097	1.942065
H	0.565128	1.114531	-0.690827
H	-6.007903	-0.019693	-1.139939
H	-5.606674	-1.533548	0.782081
H	-1.735402	-0.737642	3.174913
H	-1.156517	-1.893136	1.953193
H	0.728604	-1.529720	-2.966575
H	0.465452	0.440903	3.107854
H	1.044218	-0.711905	1.885049
H	5.563358	-2.556133	-2.112091
H	5.505002	-3.024013	-0.415617
H	4.400721	-3.769530	-1.596981
H	1.692080	1.771840	1.433878
H	3.123420	2.728574	1.857916
H	2.556590	2.691185	0.176577

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	1.790628
S2	C13	1.762189
S2	N8	1.667312
S2	O5	1.450446
S2	O4	1.447980
O3	C19	1.421305
O3	C14	1.337037
O6	C20	1.210247
O7	C26	1.429767
O7	C24	1.309482
N8	C20	1.365094
N8	H29	1.026779
N9	C20	1.383318
N9	C22	1.366619
N9	H34	1.013158
N10	C23	1.330121
N10	C22	1.322804
N11	C22	1.325271
N11	C24	1.322124
N12	C23	1.326103
N12	C24	1.323450
C13	C14	1.402631
C13	C15	1.387896
C14	C16	1.391650
C15	C17	1.383609
C15	H27	1.081042
C16	C18	1.386600
C16	H28	1.081140
C17	C18	1.386282
C17	H30	1.080952
C18	H31	1.082189
C19	C21	1.511729
C19	H33	1.093613
C19	H32	1.093147
C21	H35	1.087979
C21	H36	1.087401
C23	C25	1.486844
C25	H37	1.092915
C25	H39	1.088080
C25	H38	1.087428
C26	H40	1.089991
C26	H42	1.089920
C26	H41	1.086561

Solvation input


CPCM Dielectric	-0.04932163Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2051.61271919	Eh
Nuclear Repulsion	2874.50805808	Eh
Electronic Energy	-4926.12077727	Eh
One Electron Energy	-8530.76165576	Eh
Two Electron Energy	3604.64087849	Eh
Potential Energy	-4096.81197085	Eh
Kinetic Energy	2045.19925166	Eh
Virial Ratio	2.00313586
Dispersion correction	-0.024371074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.40194	-2.09210	0.30984
y	-4.64879	2.60926	-2.03953
z	-0.01296	1.22785	1.21489
μ [Debye]			6.08527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.61271919	Eh
Final Single Point Energy	-2051.63709026
CPCM Dielectric	-0.04932163	Eh
Nuclear Repulsion	2874.50805808	Eh
Dispersion correction	-0.024371074	Eh

Report data

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