thifensulfuron_CONF20_gas

Title:	thifensulfuron_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426140
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13N5O6S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
thifensulfuron_CONF20_gas
S	-1.635026	-1.676991	0.002330
S	-3.739646	2.033902	0.417915
O	-1.332796	-2.034000	1.366634
O	-2.257852	-2.616431	-0.894062
O	-1.635210	2.430430	2.234158
O	-0.961370	-0.478422	-2.652187
O	-0.300962	0.726875	1.664469
O	3.650197	-0.984554	1.624454
N	-0.176023	-1.178627	-0.631696
N	1.225633	-0.168914	-2.191590
N	3.415439	0.435383	-2.061711
N	2.387459	-0.622027	-0.229532
N	4.644584	0.022471	-0.095492
C	-2.638996	-0.214630	-0.038704
C	-2.457863	0.931045	0.696502
C	-3.808746	-0.191626	-0.828881
C	-4.498850	0.971763	-0.672099
C	-0.056667	-0.613913	-1.871345
C	-1.342928	1.315164	1.573703
C	2.378221	-0.124294	-1.459530
C	4.525914	0.481361	-1.330995
C	3.545405	-0.520728	0.405274
C	5.734619	1.078736	-1.967079
C	-0.631916	2.951611	3.098123
C	2.508237	-1.578770	2.235324
H	-4.108431	-0.997246	-1.479630
H	0.622269	-1.128513	0.007535
H	-5.419138	1.252457	-1.159412
H	5.463372	1.927635	-2.591035
H	6.458899	1.378872	-1.215032
H	6.206504	0.338127	-2.615797
H	0.273977	3.208642	2.548956
H	-1.056733	3.848194	3.539473
H	-0.378126	2.241890	3.885166
H	1.692421	-0.865461	2.346490
H	2.841610	-1.905652	3.215893
H	2.152561	-2.442202	1.672106
H	1.297682	0.237259	-3.113216

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	C14	1.774300
S1	N9	1.667047
S1	O3	1.442263
S1	O4	1.440131
S2	C15	1.713730
S2	C17	1.700782
O5	C24	1.422907
O5	C19	1.328702
O6	C18	1.202730
O7	C19	1.200006
O8	C25	1.424896
O8	C22	1.308631
N9	C18	1.367435
N9	H27	1.023913
N10	C18	1.394587
N10	C20	1.366149
N10	H38	1.009734
N11	C21	1.330118
N11	C20	1.323511
N12	C20	1.326921
N12	C22	1.324417
N13	C22	1.324397
N13	C21	1.323303
C14	C16	1.411816
C14	C15	1.373284
C15	C19	1.469731
C16	C17	1.361726
C16	H26	1.078104
C17	H28	1.078514
C21	C23	1.490781
C23	H31	1.091793
C23	H29	1.087900
C23	H30	1.086388
C24	H32	1.090088
C24	H34	1.089748
C24	H33	1.085873
C25	H37	1.090520
C25	H35	1.089368
C25	H36	1.086050

Total SCF energy

	Value	Units
Total Energy	-1986.77572665	Eh
Nuclear Repulsion	2723.08108068	Eh
Electronic Energy	-4709.85680734	Eh
One Electron Energy	-8143.05183220	Eh
Two Electron Energy	3433.19502487	Eh
Potential Energy	-3967.42542633	Eh
Kinetic Energy	1980.64969968	Eh
Virial Ratio	2.00309294
Dispersion correction	-0.020536315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.27567	-15.09403	0.18164
y	6.46645	-4.47440	1.99205
z	4.82850	-4.34340	0.48510
μ [Debye]			5.23177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77572665	Eh
Final Single Point Energy	-1986.79626297
Nuclear Repulsion	2723.08108068	Eh
Dispersion correction	-0.020536315	Eh

Report data

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