thifensulfuron_CONF45_gas

Title:	thifensulfuron_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426114
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_CONF45_gas
S	-1.693706	-0.414533	-1.879268
S	-3.743905	1.465722	1.379538
O	-2.375942	-1.548646	-2.446458
O	-1.310880	0.712739	-2.690266
O	-1.562487	3.208595	1.054285
O	-1.193917	-2.596015	0.098946
O	-0.243627	1.935984	-0.231845
O	5.271294	-1.475442	1.766533
N	-0.279252	-0.920365	-1.150599
N	0.997488	-2.143224	0.368308
N	2.233107	-0.374645	-0.490064
N	3.136429	-1.859858	1.092704
N	4.415800	-0.040260	0.298788
C	-2.687597	0.137927	-0.516548
C	-2.458917	1.241742	0.267671
C	-3.894156	-0.527033	-0.207824
C	-4.563843	0.090273	0.804625
C	-0.249651	-1.924741	-0.223626
C	-1.295760	2.141592	0.306334
C	2.156437	-1.425986	0.306421
C	3.384710	0.297767	-0.447332
C	4.235862	-1.132805	1.036990
C	3.484000	1.505355	-1.312576
C	-0.514279	4.154676	1.224519
C	5.169463	-2.628262	2.588429
H	-4.232626	-1.417636	-0.712531
H	0.543631	-0.311232	-1.236992
H	-5.504380	-0.208376	1.239821
H	4.390893	2.062890	-1.098542
H	3.491922	1.208026	-2.362402
H	2.608351	2.138075	-1.170575
H	-0.210818	4.586732	0.271125
H	-0.917785	4.933616	1.864759
H	0.356904	3.705262	1.701660
H	4.373252	-2.528793	3.326421
H	6.126911	-2.711447	3.094877
H	4.988518	-3.528049	2.000061
H	1.003853	-2.911250	1.023212

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	1.774834
S1	N9	1.669582
S1	O4	1.440491
S1	O3	1.439918
S2	C15	1.713946
S2	C17	1.701377
O5	C24	1.422248
O5	C19	1.330064
O6	C18	1.202622
O7	C19	1.199540
O8	C25	1.419463
O8	C22	1.312156
N9	C18	1.367087
N9	H27	1.027445
N10	C18	1.397668
N10	C20	1.364340
N10	H38	1.009358
N11	C21	1.334224
N11	C20	1.321206
N12	C20	1.329237
N12	C22	1.319266
N13	C22	1.330780
N13	C21	1.316854
C14	C16	1.411831
C14	C15	1.373208
C15	C19	1.471108
C16	C17	1.361837
C16	H26	1.078177
C17	H28	1.078516
C21	C23	1.488884
C23	H30	1.091147
C23	H31	1.089615
C23	H29	1.085869
C24	H34	1.090228
C24	H32	1.089826
C24	H33	1.086035
C25	H37	1.090199
C25	H35	1.090173
C25	H36	1.086331

Total SCF energy

	Value	Units
Total Energy	-1986.77492379	Eh
Nuclear Repulsion	2692.47057385	Eh
Electronic Energy	-4679.24549763	Eh
One Electron Energy	-8082.12628041	Eh
Two Electron Energy	3402.88078277	Eh
Potential Energy	-3967.42502611	Eh
Kinetic Energy	1980.65010232	Eh
Virial Ratio	2.00309233
Dispersion correction	-0.019578152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.14413	-15.56726	0.57687
y	4.93702	-4.22261	0.71441
z	7.41493	-5.17844	2.23649
μ [Debye]			6.14519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77492379	Eh
Final Single Point Energy	-1986.79450194
Nuclear Repulsion	2692.47057385	Eh
Dispersion correction	-0.019578152	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License