tritosulfuron_CONF13_gas

Title:	tritosulfuron_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426979
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_CONF13_gas
S	2.179744	0.354817	-1.572869
F	3.653342	2.274539	0.985694
F	1.851254	1.154892	1.414268
F	3.503940	1.098535	2.766265
F	-5.685254	-2.095327	0.253823
F	-5.953046	-0.530687	1.708011
F	-6.426912	-0.174013	-0.365590
O	2.330837	-0.159516	-2.909543
O	2.187075	1.775307	-1.317556
O	0.893736	-2.378571	-1.382148
O	-2.511282	2.666726	0.305679
N	0.703763	-0.147859	-0.956127
N	-1.101341	-1.594496	-0.680943
N	-3.269085	-1.197001	-0.121825
N	-1.739178	0.587189	-0.186592
N	-3.983465	0.994555	0.377185
C	3.378867	-0.481809	-0.539850
C	3.760679	-0.068050	0.744404
C	3.963664	-1.597067	-1.120670
C	4.746619	-0.792454	1.399893
C	3.187697	1.128446	1.467152
C	4.940304	-2.309828	-0.444284
C	5.336081	-1.901835	0.812988
C	0.240129	-1.429568	-1.043348
C	-2.053873	-0.693946	-0.319972
C	-4.165775	-0.297253	0.218777
C	-2.735737	1.390528	0.159945
C	-5.583687	-0.790751	0.456835
C	-1.195167	3.171453	0.085287
H	3.654447	-1.913645	-2.105059
H	5.067803	-0.496620	2.387169
H	0.070025	0.582786	-0.625593
H	5.385148	-3.178816	-0.908590
H	6.101882	-2.443595	1.350954
H	-1.426524	-2.548920	-0.749580
H	-1.262139	4.240867	0.258839
H	-0.859856	2.992856	-0.936657
H	-0.475252	2.737385	0.779064

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	1.790242
S1	N12	1.676775
S1	O9	1.443271
S1	O8	1.440161
F2	C21	1.327462
F3	C21	1.337750
F4	C21	1.337385
F5	C28	1.324178
F6	C28	1.330226
F7	C28	1.329578
O10	C24	1.201080
O11	C29	1.426703
O11	C27	1.303955
N12	C24	1.365775
N12	H32	1.022115
N13	C24	1.399314
N13	C25	1.359635
N13	H35	1.010634
N14	C25	1.330063
N14	C26	1.315146
N15	C27	1.326111
N15	C25	1.325945
N16	C27	1.326956
N16	C26	1.314191
C17	C18	1.402243
C17	C19	1.386773
C18	C21	1.510720
C18	C20	1.387986
C19	C22	1.385407
C19	H30	1.079286
C20	C23	1.386596
C20	H31	1.079533
C22	C23	1.379794
C22	H33	1.081021
C23	H34	1.081371
C26	C28	1.520094
C29	H37	1.090275
C29	H38	1.089963
C29	H36	1.085473

Total SCF energy

	Value	Units
Total Energy	-2072.98817674	Eh
Nuclear Repulsion	3238.27229946	Eh
Electronic Energy	-5311.26047621	Eh
One Electron Energy	-9296.92806223	Eh
Two Electron Energy	3985.66758602	Eh
Potential Energy	-4139.22463111	Eh
Kinetic Energy	2066.23645436	Eh
Virial Ratio	2.00326764
Dispersion correction	-0.020462599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.60243	-22.22157	1.38086
y	-1.61329	1.05321	-0.56008
z	-6.77789	7.61863	0.84074
μ [Debye]			4.34886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98817674	Eh
Final Single Point Energy	-2073.00863934
Nuclear Repulsion	3238.27229946	Eh
Dispersion correction	-0.020462599	Eh

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