thifensulfuron_CONF12_gas

Title:	thifensulfuron_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426149
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_CONF12_gas
S	-1.622952	-1.673910	0.274723
S	-3.790574	1.928810	-0.562352
O	-2.211268	-2.495409	1.301034
O	-1.348925	-2.200946	-1.039553
O	-1.711173	2.140828	-2.433516
O	-0.901241	-0.130475	2.731672
O	-0.356148	0.515715	-1.704114
O	3.624715	-1.165390	-1.545633
N	-0.156297	-1.083445	0.801608
N	1.274051	0.121378	2.186871
N	3.461185	0.698030	1.941835
N	2.397678	-0.576208	0.274623
N	4.652515	0.038839	0.020241
C	-2.647685	-0.230461	0.150588
C	-2.496044	0.817612	-0.724094
C	-3.805618	-0.125534	0.951353
C	-4.516290	0.999912	0.663070
C	-0.012717	-0.363559	1.955335
C	-1.399903	1.106601	-1.659110
C	2.411525	0.070962	1.431871
C	4.557041	0.649330	1.191482
C	3.544202	-0.556011	-0.390211
C	5.766268	1.363100	1.692072
C	-0.723892	2.573153	-3.362023
C	2.469684	-1.821099	-2.061074
H	-4.082519	-0.847637	1.702593
H	0.626630	-1.114994	0.143093
H	-5.434000	1.325042	1.127085
H	5.807851	2.358967	1.246276
H	5.731973	1.480815	2.771854
H	6.671495	0.838093	1.396733
H	-1.157216	3.421891	-3.882841
H	0.190893	2.883029	-2.856462
H	-0.482565	1.788900	-4.079267
H	1.649712	-1.123549	-2.228660
H	2.129337	-2.619044	-1.399823
H	2.779987	-2.251642	-3.008729
H	1.364704	0.640567	3.048195

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	1.774551
S1	N9	1.666533
S1	O4	1.442283
S1	O3	1.440240
S2	C15	1.713689
S2	C17	1.700345
O5	C24	1.422587
O5	C19	1.328992
O6	C18	1.202706
O7	C19	1.200248
O8	C25	1.424686
O8	C22	1.308749
N9	C18	1.367456
N9	H27	1.023529
N10	C18	1.394469
N10	C20	1.366168
N10	H38	1.009779
N11	C21	1.329023
N11	C20	1.324788
N12	C20	1.325988
N12	C22	1.325492
N13	C21	1.324243
N13	C22	1.323131
C14	C16	1.411752
C14	C15	1.373507
C15	C19	1.469454
C16	C17	1.361907
C16	H26	1.078178
C17	H28	1.078523
C21	C23	1.490734
C23	H29	1.091886
C23	H31	1.087333
C23	H30	1.086721
C24	H33	1.090159
C24	H34	1.089830
C24	H32	1.085991
C25	H36	1.090782
C25	H35	1.089502
C25	H37	1.086142

Total SCF energy

	Value	Units
Total Energy	-1986.77568678	Eh
Nuclear Repulsion	2722.16995032	Eh
Electronic Energy	-4708.94563710	Eh
One Electron Energy	-8141.22210784	Eh
Two Electron Energy	3432.27647074	Eh
Potential Energy	-3967.42261435	Eh
Kinetic Energy	1980.64692758	Eh
Virial Ratio	2.00309432
Dispersion correction	-0.020509089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.10551	-14.96977	0.13573
y	6.16500	-4.20526	1.95974
z	-6.05949	5.29841	-0.76108
μ [Debye]			5.35485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77568678	Eh
Final Single Point Energy	-1986.79619586
Nuclear Repulsion	2722.16995032	Eh
Dispersion correction	-0.020509089	Eh

Report data

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