tritosulfuron_CONF2_octanol

Title:	tritosulfuron_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426952
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9F6N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
tritosulfuron_CONF2_octanol
S	2.370997	0.107129	1.560708
F	1.508840	1.345199	-1.102204
F	3.403764	2.371831	-1.052674
F	2.758178	1.367458	-2.830679
F	-6.076511	0.239015	-1.215958
F	-5.345030	-1.778450	-1.364855
F	-6.107943	-1.048817	0.510325
O	2.409107	1.554726	1.558530
O	2.709044	-0.614309	2.767719
O	1.052462	-2.520523	1.080344
O	-2.471790	2.667536	0.611755
N	0.802898	-0.263403	1.131138
N	-0.964254	-1.666956	0.551287
N	-3.119303	-1.185028	-0.016946
N	-1.652353	0.548743	0.577782
N	-3.877756	1.046970	0.020398
C	3.374551	-0.547186	0.235383
C	3.478206	0.017457	-1.046629
C	4.103999	-1.680742	0.562716
C	4.321868	-0.592765	-1.963945
C	2.781743	1.278136	-1.498580
C	4.944732	-2.269560	-0.369053
C	5.049498	-1.726854	-1.633113
C	0.360776	-1.540396	0.941358
C	-1.930873	-0.728664	0.368423
C	-4.022962	-0.242082	-0.170141
C	-2.652010	1.395451	0.404197
C	-5.408053	-0.712033	-0.576041
C	-1.188204	3.129286	1.049804
H	4.029194	-2.117010	1.547203
H	4.430003	-0.187918	-2.959328
H	0.146849	0.514567	0.996481
H	5.507964	-3.151371	-0.096441
H	5.697852	-2.176093	-2.372920
H	-1.254132	-2.624749	0.388806
H	-1.299564	4.200525	1.191314
H	-0.423257	2.942040	0.297027
H	-0.902090	2.667720	1.994759

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.786543
S1	N12	1.667561
S1	O8	1.448100
S1	O9	1.446245
F2	C21	1.334876
F3	C21	1.334882
F4	C21	1.335298
F5	C28	1.326960
F6	C28	1.327948
F7	C28	1.335463
O10	C24	1.207640
O11	C29	1.432722
O11	C27	1.301445
N12	C24	1.364624
N12	H32	1.026533
N13	C24	1.387039
N13	C25	1.359479
N13	H35	1.013803
N14	C25	1.330091
N14	C26	1.314996
N15	C25	1.324074
N15	C27	1.321499
N16	C27	1.330862
N16	C26	1.311124
C17	C18	1.404678
C17	C19	1.387152
C18	C21	1.509514
C18	C20	1.387662
C19	C22	1.386266
C19	H30	1.079417
C20	C23	1.387463
C20	H31	1.079991
C22	C23	1.379621
C22	H33	1.081267
C23	H34	1.081431
C26	C28	1.517922
C29	H38	1.089883
C29	H37	1.089439
C29	H36	1.086268

Solvation input


CPCM Dielectric	-0.03921162Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2073.01674158	Eh
Nuclear Repulsion	3259.11891953	Eh
Electronic Energy	-5332.13566111	Eh
One Electron Energy	-9338.38972974	Eh
Two Electron Energy	4006.25406863	Eh
Potential Energy	-4139.18553892	Eh
Kinetic Energy	2066.16879735	Eh
Virial Ratio	2.00331432
Dispersion correction	-0.020719598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.02473	-22.56254	1.46219
y	-2.22061	1.66615	-0.55446
z	7.51597	-8.94488	-1.42891
μ [Debye]			5.38431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01674158	Eh
Final Single Point Energy	-2073.03746118
CPCM Dielectric	-0.03921162	Eh
Nuclear Repulsion	3259.11891953	Eh
Dispersion correction	-0.020719598	Eh

Report data

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