thifensulfuron_CONF42_gas

Title:	thifensulfuron_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426117
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_CONF42_gas
S	-1.700918	-0.434112	-1.895082
S	-3.716561	1.446044	1.386243
O	-2.390904	-1.566400	-2.456538
O	-1.321022	0.691876	-2.709375
O	-1.515801	3.161710	1.076692
O	-1.196404	-2.596572	0.101317
O	-0.225121	1.902313	-0.250321
O	5.252088	-1.410128	1.785215
N	-0.281753	-0.943233	-1.177150
N	0.994778	-2.138120	0.364422
N	2.231968	-0.389840	-0.532419
N	3.125905	-1.824697	1.101392
N	4.405435	-0.023340	0.267071
C	-2.683023	0.121455	-0.524853
C	-2.439566	1.217530	0.265898
C	-3.894998	-0.533173	-0.215040
C	-4.553867	0.084175	0.804519
C	-0.251870	-1.931303	-0.232957
C	-1.268450	2.106615	0.305226
C	2.151694	-1.417984	0.293586
C	3.380204	0.288743	-0.498111
C	4.222788	-1.094531	1.035247
C	3.482236	1.472060	-1.395870
C	-0.456612	4.093809	1.253680
C	5.146245	-2.536326	2.642762
H	-4.244877	-1.417079	-0.723879
H	0.543077	-0.338454	-1.276165
H	-5.495621	-0.207956	1.241640
H	3.482962	1.147461	-2.437541
H	2.610656	2.113175	-1.266022
H	4.392683	2.030448	-1.200120
H	-0.843570	4.861105	1.917531
H	0.417038	3.625529	1.707412
H	-0.162611	4.545384	0.306467
H	4.348349	-2.411648	3.375290
H	6.102129	-2.604998	3.154490
H	4.964955	-3.454261	2.083262
H	0.999542	-2.890707	1.037092

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	1.775025
S1	N9	1.669928
S1	O4	1.440570
S1	O3	1.439927
S2	C15	1.714091
S2	C17	1.701226
O5	C24	1.421976
O5	C19	1.330251
O6	C18	1.202691
O7	C19	1.199545
O8	C25	1.419476
O8	C22	1.312064
N9	C18	1.366995
N9	H27	1.027573
N10	C18	1.397772
N10	C20	1.364576
N10	H38	1.009403
N11	C21	1.334203
N11	C20	1.321290
N12	C20	1.329305
N12	C22	1.319344
N13	C22	1.330753
N13	C21	1.316814
C14	C16	1.411880
C14	C15	1.373295
C15	C19	1.470895
C16	C17	1.361884
C16	H26	1.078250
C17	H28	1.078571
C21	C23	1.488832
C23	H29	1.091074
C23	H30	1.089743
C23	H31	1.085831
C24	H33	1.090148
C24	H34	1.089756
C24	H32	1.085900
C25	H35	1.090312
C25	H37	1.090189
C25	H36	1.086414

Total SCF energy

	Value	Units
Total Energy	-1986.77483032	Eh
Nuclear Repulsion	2695.79160992	Eh
Electronic Energy	-4682.56644023	Eh
One Electron Energy	-8088.75864194	Eh
Two Electron Energy	3406.19220171	Eh
Potential Energy	-3967.42357551	Eh
Kinetic Energy	1980.64874520	Eh
Virial Ratio	2.00309297
Dispersion correction	-0.019652755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.18706	-15.59218	0.59488
y	5.00096	-4.27821	0.72275
z	7.48434	-5.22718	2.25716
μ [Debye]			6.21106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77483032	Eh
Final Single Point Energy	-1986.79448307
Nuclear Repulsion	2695.79160992	Eh
Dispersion correction	-0.019652755	Eh

Report data

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