thifensulfuron_CONF14_gas

Title:	thifensulfuron_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426147
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_CONF14_gas
S	-1.609535	-1.658324	0.277941
S	-3.811934	1.918742	-0.572900
O	-2.188180	-2.481464	1.308415
O	-1.334110	-2.187775	-1.034939
O	-1.759130	2.119698	-2.473969
O	-0.884748	-0.124564	2.744009
O	-0.374391	0.527086	-1.728370
O	3.631856	-1.147442	-1.543602
N	-0.146421	-1.052756	0.798880
N	1.291403	0.123444	2.199946
N	3.485544	0.678077	1.964521
N	2.409584	-0.562201	0.280422
N	4.672494	0.027161	0.037084
C	-2.645150	-0.223513	0.151956
C	-2.510077	0.816259	-0.735006
C	-3.795959	-0.118962	0.963445
C	-4.517357	0.998527	0.671677
C	0.000998	-0.350577	1.962500
C	-1.425956	1.103526	-1.684906
C	2.429484	0.069578	1.446467
C	4.581848	0.626038	1.214424
C	3.557325	-0.549619	-0.381790
C	5.795744	1.322619	1.727745
C	-0.787673	2.550027	-3.419853
C	2.469928	-1.786421	-2.064880
H	-4.059593	-0.836045	1.724242
H	0.638149	-1.084238	0.141952
H	-5.432962	1.322713	1.140494
H	5.790025	2.358195	1.381395
H	5.804881	1.339274	2.814692
H	6.699638	0.853691	1.347802
H	-0.545789	1.758360	-4.128712
H	-1.236954	3.386030	-3.947669
H	0.129315	2.877603	-2.929808
H	1.659043	-1.078040	-2.231114
H	2.117895	-2.582922	-1.408095
H	2.777117	-2.216583	-3.013686
H	1.386856	0.630331	3.068031

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	1.773994
S1	N9	1.666971
S1	O4	1.442162
S1	O3	1.440231
S2	C15	1.713645
S2	C17	1.700997
O5	C24	1.422536
O5	C19	1.328996
O6	C18	1.202657
O7	C19	1.199984
O8	C25	1.424816
O8	C22	1.308722
N9	C18	1.367040
N9	H27	1.023765
N10	C18	1.395070
N10	C20	1.365965
N10	H38	1.009761
N11	C21	1.329374
N11	C20	1.324354
N12	C20	1.326349
N12	C22	1.325139
N13	C21	1.324009
N13	C22	1.323530
C14	C16	1.412022
C14	C15	1.373343
C15	C19	1.469745
C16	C17	1.361736
C16	H26	1.078204
C17	H28	1.078526
C21	C23	1.490727
C23	H29	1.091975
C23	H30	1.087113
C23	H31	1.086865
C24	H34	1.090100
C24	H32	1.089828
C24	H33	1.085976
C25	H36	1.090737
C25	H35	1.089482
C25	H37	1.086111

Total SCF energy

	Value	Units
Total Energy	-1986.77572227	Eh
Nuclear Repulsion	2719.17416120	Eh
Electronic Energy	-4705.94988347	Eh
One Electron Energy	-8135.23754042	Eh
Two Electron Energy	3429.28765694	Eh
Potential Energy	-3967.42200735	Eh
Kinetic Energy	1980.64628508	Eh
Virial Ratio	2.00309467
Dispersion correction	-0.020443443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.01483	-14.90402	0.11081
y	6.09526	-4.14448	1.95078
z	-6.08072	5.30988	-0.77084
μ [Debye]			5.33899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77572227	Eh
Final Single Point Energy	-1986.79616571
Nuclear Repulsion	2719.1741612	Eh
Dispersion correction	-0.020443443	Eh

Report data

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