tritosulfuron_CONF11_gas

Title:	tritosulfuron_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426981
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_CONF11_gas
S	2.359639	0.129460	1.494927
F	3.451609	2.347607	-1.077978
F	2.943408	1.336201	-2.895390
F	1.582012	1.276705	-1.253006
F	-6.342739	-0.208965	0.638275
F	-5.926426	-0.235502	-1.476859
F	-5.637100	-2.015274	-0.299184
O	2.372257	1.571464	1.432504
O	2.679661	-0.563509	2.715646
O	1.002007	-2.542600	1.098628
O	-2.446261	2.693043	0.294846
N	0.801885	-0.273824	1.026523
N	-1.023503	-1.665728	0.632784
N	-3.201692	-1.193102	0.177110
N	-1.665106	0.564299	0.467625
N	-3.918051	1.047706	0.009237
C	3.389659	-0.563260	0.203827
C	3.565680	-0.003916	-1.069876
C	4.072540	-1.715642	0.563574
C	4.451273	-0.622650	-1.941570
C	2.882977	1.250243	-1.562379
C	4.949188	-2.318387	-0.323872
C	5.141682	-1.767636	-1.574590
C	0.337070	-1.554621	0.943948
C	-1.980928	-0.723255	0.421938
C	-4.101309	-0.252896	-0.015312
C	-2.666556	1.408555	0.258552
C	-5.527929	-0.695658	-0.293902
C	-1.126795	3.167157	0.551720
H	3.920809	-2.144830	1.542225
H	4.613033	-0.213693	-2.927641
H	0.155986	0.496440	0.841175
H	5.475372	-3.215387	-0.028454
H	5.826730	-2.223684	-2.276043
H	-1.350400	-2.620311	0.574771
H	-1.203444	4.249871	0.552009
H	-0.429583	2.855386	-0.225415
H	-0.757964	2.831211	1.521107

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	1.791017
S1	N12	1.675899
S1	O8	1.443410
S1	O9	1.439714
F2	C21	1.327477
F3	C21	1.337146
F4	C21	1.337506
F5	C28	1.330316
F6	C28	1.330387
F7	C28	1.324135
O10	C24	1.200904
O11	C29	1.425398
O11	C27	1.303747
N12	C24	1.365032
N12	H32	1.022177
N13	C24	1.400117
N13	C25	1.359917
N13	H35	1.010671
N14	C25	1.330775
N14	C26	1.315418
N15	C25	1.326509
N15	C27	1.326417
N16	C27	1.326126
N16	C26	1.313679
C17	C18	1.402201
C17	C19	1.386985
C18	C21	1.510483
C18	C20	1.388149
C19	C22	1.385415
C19	H30	1.079344
C20	C23	1.386482
C20	H31	1.079698
C22	C23	1.380100
C22	H33	1.081088
C23	H34	1.081345
C26	C28	1.519505
C29	H38	1.090233
C29	H37	1.089608
C29	H36	1.085424

Total SCF energy

	Value	Units
Total Energy	-2072.98828335	Eh
Nuclear Repulsion	3250.15583894	Eh
Electronic Energy	-5323.14412229	Eh
One Electron Energy	-9320.64973686	Eh
Two Electron Energy	3997.50561457	Eh
Potential Energy	-4139.22408044	Eh
Kinetic Energy	2066.23579709	Eh
Virial Ratio	2.00326801
Dispersion correction	-0.020640957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.40920	-23.12809	1.28111
y	-2.27257	1.85502	-0.41755
z	5.53781	-6.53044	-0.99262
μ [Debye]			4.25391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98828335	Eh
Final Single Point Energy	-2073.00892431
Nuclear Repulsion	3250.15583894	Eh
Dispersion correction	-0.020640957	Eh

Report data

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