tritosulfuron_CONF16_gas

Title:	tritosulfuron_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426976
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_CONF16_gas
S	2.370021	-0.034800	1.573605
F	1.663619	1.613778	-0.957753
F	3.567891	2.560148	-0.555632
F	3.074088	1.915045	-2.534451
F	-5.423455	-1.707807	-1.301703
F	-6.048388	-1.412179	0.739125
F	-6.282080	0.171938	-0.699691
O	2.361980	1.399740	1.727993
O	2.702590	-0.897792	2.676637
O	1.050287	-2.646363	0.828098
O	-2.512836	2.569948	0.820613
N	0.816000	-0.389915	1.048925
N	-0.996825	-1.756342	0.516860
N	-3.181246	-1.266491	0.119665
N	-1.687747	0.459055	0.678848
N	-3.948019	0.958834	0.261158
C	3.394302	-0.520946	0.187631
C	3.594744	0.240619	-0.972785
C	4.025779	-1.746273	0.341624
C	4.449929	-0.262132	-1.944195
C	2.971055	1.591414	-1.240172
C	4.869232	-2.230648	-0.644439
C	5.083898	-1.484835	-1.785266
C	0.366899	-1.658577	0.814579
C	-1.975501	-0.815552	0.441685
C	-4.101035	-0.325473	0.044465
C	-2.704407	1.302096	0.585797
C	-5.493472	-0.817696	-0.317187
C	-1.212295	3.018607	1.195505
H	3.856130	-2.328215	1.234533
H	4.631454	0.301573	-2.846740
H	0.152785	0.385379	0.991804
H	5.351655	-3.188936	-0.511526
H	5.742676	-1.846965	-2.562599
H	-1.304571	-2.699382	0.323477
H	-0.480126	2.836337	0.409153
H	-0.873777	2.544935	2.117399
H	-1.309241	4.087720	1.355785

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	1.790646
S1	N12	1.678206
S1	O8	1.442846
S1	O9	1.439457
F2	C21	1.337778
F3	C21	1.327876
F4	C21	1.338100
F5	C28	1.329087
F6	C28	1.333093
F7	C28	1.321963
O10	C24	1.201217
O11	C29	1.425919
O11	C27	1.303567
N12	C24	1.366057
N12	H32	1.021860
N13	C24	1.399263
N13	C25	1.359612
N13	H35	1.010658
N14	C25	1.326975
N14	C26	1.318022
N15	C25	1.328033
N15	C27	1.323999
N16	C27	1.330335
N16	C26	1.311417
C17	C18	1.402399
C17	C19	1.387048
C18	C21	1.511665
C18	C20	1.388430
C19	C22	1.385046
C19	H30	1.079224
C20	C23	1.386426
C20	H31	1.079492
C22	C23	1.379784
C22	H33	1.081071
C23	H34	1.081376
C26	C28	1.520512
C29	H37	1.090343
C29	H36	1.089790
C29	H38	1.085399

Total SCF energy

	Value	Units
Total Energy	-2072.98833119	Eh
Nuclear Repulsion	3243.25818965	Eh
Electronic Energy	-5316.24652084	Eh
One Electron Energy	-9306.87310761	Eh
Two Electron Energy	3990.62658677	Eh
Potential Energy	-4139.21670319	Eh
Kinetic Energy	2066.22837200	Eh
Virial Ratio	2.00327164
Dispersion correction	-0.020489724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.45939	-22.30284	1.15655
y	-2.78062	2.56391	-0.21671
z	5.16635	-6.19083	-1.02449
μ [Debye]			3.96566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98833119	Eh
Final Single Point Energy	-2073.00882091
Nuclear Repulsion	3243.25818965	Eh
Dispersion correction	-0.020489724	Eh

Report data

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