triasulfuron_CONF43_octanol

Title:	triasulfuron_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428795
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_CONF43_octanol
Cl	-1.494890	-3.639060	-1.175049
S	-1.570805	0.287296	1.844597
O	-1.141854	-0.585191	-0.889413
O	-2.031915	1.062837	2.977266
O	-1.468771	-1.154209	1.964277
O	-0.473490	2.974893	1.185046
O	3.145537	-2.084338	0.305400
N	-0.021992	0.762984	1.448786
N	1.543586	2.211858	0.519928
N	3.567506	1.777862	-0.438901
N	2.295307	0.016910	0.451030
N	4.368309	-0.432400	-0.554363
C	-2.541153	0.722191	0.438690
C	-2.228495	0.191448	-0.822002
C	-3.624850	1.570068	0.616049
C	-3.035099	0.539239	-1.901846
C	-4.425611	1.897515	-0.463726
C	-4.121612	1.379718	-1.713372
C	-0.745962	-1.188339	-2.109034
C	0.283872	2.038604	1.068395
C	-1.563562	-2.402748	-2.471348
C	2.496620	1.296385	0.169821
C	4.475780	0.869170	-0.784062
C	3.259551	-0.801668	0.067581
C	5.681862	1.350454	-1.508947
C	1.975933	-2.561829	0.975607
H	-3.844801	1.976024	1.593587
H	-2.832393	0.167315	-2.896374
H	0.655184	0.020542	1.229922
H	-5.273374	2.554534	-0.329415
H	-4.736908	1.633124	-2.566783
H	-0.775789	-0.475164	-2.938704
H	0.296155	-1.469547	-1.964388
H	1.758406	3.170432	0.272111
H	-1.152813	-2.844303	-3.377963
H	-2.613438	-2.176160	-2.645268
H	5.985759	2.333870	-1.155360
H	6.508060	0.650755	-1.409194
H	5.450322	1.445305	-2.572680
H	2.129886	-3.629563	1.105758
H	1.854657	-2.095562	1.953212
H	1.079274	-2.401823	0.376458

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	1.792644
S2	C13	1.762749
S2	N8	1.667863
S2	O5	1.450059
S2	O4	1.448111
O3	C19	1.417037
O3	C14	1.337349
O6	C20	1.209893
O7	C26	1.430087
O7	C24	1.309503
N8	C20	1.365817
N8	H29	1.028440
N9	C20	1.384815
N9	C22	1.367092
N9	H34	1.013126
N10	C23	1.330345
N10	C22	1.322558
N11	C22	1.325391
N11	C24	1.321692
N12	C23	1.326045
N12	C24	1.323827
C13	C14	1.403135
C13	C15	1.387354
C14	C16	1.391988
C15	C17	1.383602
C15	H27	1.081092
C16	C18	1.386520
C16	H28	1.080973
C17	C18	1.386414
C17	H30	1.080933
C18	H31	1.082180
C19	C21	1.508155
C19	H32	1.094468
C19	H33	1.089040
C21	H35	1.088869
C21	H36	1.088039
C23	C25	1.487187
C25	H39	1.092765
C25	H37	1.088340
C25	H38	1.087259
C26	H42	1.090220
C26	H41	1.089874
C26	H40	1.086599

Solvation input


CPCM Dielectric	-0.05350292Eh
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	-2051.61209437	Eh
Nuclear Repulsion	2900.77973189	Eh
Electronic Energy	-4952.39182626	Eh
One Electron Energy	-8584.43495211	Eh
Two Electron Energy	3632.04312585	Eh
Potential Energy	-4096.81311322	Eh
Kinetic Energy	2045.20101886	Eh
Virial Ratio	2.00313469
Dispersion correction	-0.024830192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.81588	-6.02143	0.79445
y	3.76234	-3.58244	0.17990
z	-13.08332	8.98651	-4.09681
μ [Debye]			10.61710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.61209437	Eh
Final Single Point Energy	-2051.63692456
CPCM Dielectric	-0.05350292	Eh
Nuclear Repulsion	2900.77973189	Eh
Dispersion correction	-0.024830192	Eh

Report data

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