thifensulfuron_CONF31_gas

Title:	thifensulfuron_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426128
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_CONF31_gas
S	-1.633940	-1.656132	-0.160072
S	-3.768684	2.040963	0.209128
O	-2.188842	-2.742837	0.604906
O	-1.440869	-1.766018	-1.585292
O	-1.831104	2.741694	-1.707532
O	-0.743767	-0.936157	2.603243
O	-0.426351	1.014869	-1.475899
O	3.509030	-0.636322	-2.051184
N	-0.127276	-1.264357	0.434813
N	1.403609	-0.542619	2.031884
N	3.586930	0.068105	1.841858
N	2.401255	-0.626904	-0.066739
N	4.652430	0.024033	-0.258093
C	-2.627587	-0.233566	0.209085
C	-2.510983	1.017582	-0.344734
C	-3.728049	-0.355579	1.085162
C	-4.430829	0.807454	1.174879
C	0.094970	-0.927186	1.741359
C	-1.470428	1.554362	-1.232879
C	2.496411	-0.366691	1.230833
C	4.638454	0.244536	1.046542
C	3.507773	-0.411411	-0.762093
C	5.904279	0.705899	1.684273
C	-0.898821	3.410890	-2.548615
C	2.312309	-1.098330	-2.671127
H	-3.971746	-1.259762	1.619490
H	0.615417	-1.090183	-0.247942
H	-5.308464	0.991948	1.774014
H	6.413667	-0.147204	2.136608
H	6.570945	1.144545	0.947155
H	5.699007	1.418246	2.480369
H	-0.685352	2.830166	-3.445452
H	-1.369487	4.348959	-2.826066
H	0.036805	3.611826	-2.027071
H	1.997858	-2.062887	-2.271026
H	2.556592	-1.211605	-3.723292
H	1.497270	-0.384181	-2.560336
H	1.553616	-0.311013	3.003150

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	1.774065
S1	N9	1.666557
S1	O4	1.442430
S1	O3	1.440151
S2	C15	1.713442
S2	C17	1.700781
O5	C24	1.422813
O5	C19	1.328586
O6	C18	1.202665
O7	C19	1.200087
O8	C25	1.424753
O8	C22	1.308565
N9	C18	1.367531
N9	H27	1.023760
N10	C18	1.394573
N10	C20	1.366327
N10	H38	1.009703
N11	C21	1.330172
N11	C20	1.323492
N12	C20	1.326823
N12	C22	1.324514
N13	C22	1.324336
N13	C21	1.323212
C14	C16	1.411883
C14	C15	1.373202
C15	C19	1.469588
C16	C17	1.361835
C16	H26	1.078166
C17	H28	1.078538
C21	C23	1.490594
C23	H29	1.091727
C23	H31	1.087816
C23	H30	1.086369
C24	H34	1.089853
C24	H32	1.089553
C24	H33	1.085578
C25	H35	1.090564
C25	H37	1.089299
C25	H36	1.086074

Total SCF energy

	Value	Units
Total Energy	-1986.77589100	Eh
Nuclear Repulsion	2721.20462082	Eh
Electronic Energy	-4707.98051182	Eh
One Electron Energy	-8139.29929183	Eh
Two Electron Energy	3431.31878001	Eh
Potential Energy	-3967.42695518	Eh
Kinetic Energy	1980.65106418	Eh
Virial Ratio	2.00309233
Dispersion correction	-0.020504266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.84935	-14.71613	0.13321
y	7.25400	-5.20894	2.04505
z	-4.91135	4.74123	-0.17013
μ [Debye]			5.22705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.775891	Eh
Final Single Point Energy	-1986.79639527
Nuclear Repulsion	2721.20462082	Eh
Dispersion correction	-0.020504266	Eh

Report data

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