thifensulfuron_CONF37_gas

Title:	thifensulfuron_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426122
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_CONF37_gas
S	-1.640209	-1.686187	0.020898
S	-3.735278	2.033994	0.395674
O	-1.343517	-2.029275	1.389976
O	-2.263849	-2.633090	-0.867202
O	-1.638028	2.437246	2.220620
O	-0.952460	-0.515951	-2.643301
O	-0.301629	0.732277	1.659171
O	3.639367	-0.990752	1.658233
N	-0.177108	-1.201179	-0.613906
N	1.234412	-0.212195	-2.177839
N	3.423884	0.392515	-2.043089
N	2.386217	-0.646562	-0.205833
N	4.643028	-0.002360	-0.066888
C	-2.638477	-0.220765	-0.038542
C	-2.457223	0.930658	0.687769
C	-3.804848	-0.201090	-0.833689
C	-4.491439	0.966280	-0.690841
C	-0.051064	-0.648517	-1.858188
C	-1.343857	1.319755	1.564790
C	2.383435	-0.160903	-1.440546
C	4.530684	0.444918	-1.307318
C	3.541021	-0.539515	0.433806
C	5.743572	1.034669	-1.942332
C	-0.635286	2.963331	3.082315
C	2.492504	-1.571546	2.272457
H	-4.104105	-1.011118	-1.479186
H	0.618909	-1.148020	0.027752
H	-5.408881	1.245217	-1.184497
H	6.453005	1.363790	-1.188172
H	6.233406	0.278755	-2.559374
H	5.474961	1.861402	-2.596204
H	0.270244	3.219144	2.531918
H	-1.060949	3.861413	3.519885
H	-0.380625	2.257305	3.872401
H	2.133859	-2.440063	1.719068
H	1.680073	-0.852648	2.371911
H	2.820922	-1.887819	3.258151
H	1.310811	0.185251	-3.102908

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	1.774129
S1	N9	1.666995
S1	O3	1.442259
S1	O4	1.440234
S2	C15	1.713504
S2	C17	1.700679
O5	C24	1.422946
O5	C19	1.328697
O6	C18	1.202702
O7	C19	1.200116
O8	C25	1.424741
O8	C22	1.308628
N9	C18	1.367319
N9	H27	1.023813
N10	C18	1.394633
N10	C20	1.366194
N10	H38	1.009729
N11	C21	1.330079
N11	C20	1.323580
N12	C20	1.326796
N12	C22	1.324451
N13	C22	1.324254
N13	C21	1.323384
C14	C16	1.411760
C14	C15	1.373374
C15	C19	1.469744
C16	C17	1.361824
C16	H26	1.078131
C17	H28	1.078518
C21	C23	1.490687
C23	H30	1.091826
C23	H31	1.087744
C23	H29	1.086450
C24	H32	1.090120
C24	H34	1.089753
C24	H33	1.085913
C25	H35	1.090499
C25	H36	1.089380
C25	H37	1.086039

Total SCF energy

	Value	Units
Total Energy	-1986.77573257	Eh
Nuclear Repulsion	2723.22420905	Eh
Electronic Energy	-4709.99994162	Eh
One Electron Energy	-8143.33709138	Eh
Two Electron Energy	3433.33714976	Eh
Potential Energy	-3967.42595432	Eh
Kinetic Energy	1980.65022175	Eh
Virial Ratio	2.00309268
Dispersion correction	-0.020543948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.27202	-15.08844	0.18358
y	6.48419	-4.48759	1.99660
z	4.85242	-4.38135	0.47106
μ [Debye]			5.23513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77573257	Eh
Final Single Point Energy	-1986.79627652
Nuclear Repulsion	2723.22420905	Eh
Dispersion correction	-0.020543948	Eh

Report data

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