tritosulfuron_CONF3_gas

Title:	tritosulfuron_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426970
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_CONF3_gas
S	2.418116	0.926670	-1.424242
F	1.357156	0.631599	1.482937
F	2.599017	-0.097825	3.059643
F	3.221899	1.620705	1.946792
F	-5.537720	-1.903992	-0.483433
F	-5.069123	-1.716490	1.609117
F	-6.198942	-0.174619	0.614613
O	2.857525	0.870121	-2.793114
O	2.414806	2.171600	-0.693506
O	1.059778	-1.602684	-2.373298
O	-2.371872	2.608631	0.849523
N	0.826138	0.410894	-1.331077
N	-0.948723	-1.087766	-1.482374
N	-3.031439	-1.029667	-0.566830
N	-1.597170	0.815681	-0.312626
N	-3.745343	0.866994	0.640407
C	3.319808	-0.339242	-0.529081
C	3.359033	-0.469457	0.867096
C	4.027961	-1.218925	-1.334222
C	4.133177	-1.486147	1.409714
C	2.634661	0.436147	1.834783
C	4.791362	-2.228856	-0.770958
C	4.846236	-2.358816	0.601661
C	0.388255	-0.800419	-1.783212
C	-1.877823	-0.400796	-0.764197
C	-3.899393	-0.337631	0.142719
C	-2.560339	1.407884	0.378227
C	-5.208044	-1.040572	0.467371
C	-1.127581	3.263318	0.611924
H	3.980608	-1.118821	-2.407782
H	4.189082	-1.609626	2.480852
H	0.174842	1.000658	-0.808445
H	5.334219	-2.909148	-1.412345
H	5.439799	-3.140294	1.056229
H	-1.251087	-1.997603	-1.801984
H	-0.934128	3.384878	-0.454070
H	-0.297279	2.726415	1.068924
H	-1.221657	4.240951	1.074137

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	1.793570
S1	N12	1.676037
S1	O9	1.443550
S1	O8	1.438780
F2	C21	1.339409
F3	C21	1.336667
F4	C21	1.326866
F5	C28	1.325975
F6	C28	1.334072
F7	C28	1.324173
O10	C24	1.201155
O11	C29	1.425948
O11	C27	1.303623
N12	C24	1.365081
N12	H32	1.022327
N13	C24	1.400208
N13	C25	1.360490
N13	H35	1.010632
N14	C25	1.328632
N14	C26	1.317466
N15	C25	1.327591
N15	C27	1.325020
N16	C27	1.328734
N16	C26	1.312458
C17	C18	1.402785
C17	C19	1.386930
C18	C21	1.510381
C18	C20	1.388305
C19	C22	1.385644
C19	H30	1.079256
C20	C23	1.386706
C20	H31	1.079680
C22	C23	1.379849
C22	H33	1.081142
C23	H34	1.081507
C26	C28	1.520557
C29	H36	1.090204
C29	H37	1.089273
C29	H38	1.085476

Total SCF energy

	Value	Units
Total Energy	-2072.98790880	Eh
Nuclear Repulsion	3277.96371128	Eh
Electronic Energy	-5350.95162008	Eh
One Electron Energy	-9376.21838761	Eh
Two Electron Energy	4025.26676752	Eh
Potential Energy	-4139.21774098	Eh
Kinetic Energy	2066.22983218	Eh
Virial Ratio	2.00327073
Dispersion correction	-0.021086217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.26696	-22.19988	1.06709
y	2.11715	-2.83628	-0.71913
z	-8.80575	9.31614	0.51040
μ [Debye]			3.51865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.9879088	Eh
Final Single Point Energy	-2073.00899502
Nuclear Repulsion	3277.96371128	Eh
Dispersion correction	-0.021086217	Eh

Report data

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