thifensulfuron_CONF47_gas

Title:	thifensulfuron_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426112
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_CONF47_gas
S	-1.693619	-0.477883	-1.877378
S	-3.731223	1.457070	1.357615
O	-2.377098	-1.622854	-2.420686
O	-1.316967	0.635591	-2.710049
O	-1.540069	3.180613	1.015305
O	-1.178977	-2.615000	0.145823
O	-0.233220	1.894228	-0.269265
O	5.272318	-1.397940	1.795405
N	-0.274104	-0.968002	-1.148054
N	1.011570	-2.147297	0.397344
N	2.240895	-0.403623	-0.519111
N	3.145008	-1.823630	1.122153
N	4.417780	-0.027444	0.266604
C	-2.682415	0.097553	-0.520338
C	-2.448542	1.211853	0.247377
C	-3.891591	-0.557587	-0.200890
C	-4.557937	0.077302	0.802687
C	-0.238104	-1.948843	-0.196710
C	-1.281913	2.107763	0.272617
C	2.166406	-1.425333	0.315449
C	3.388808	0.276195	-0.496879
C	4.239966	-1.091650	1.045674
C	3.485711	1.450376	-1.407157
C	-0.487776	4.124264	1.173520
C	5.170691	-2.514904	2.665552
H	-4.234318	-1.453896	-0.692369
H	0.548661	-0.361873	-1.255274
H	-5.499447	-0.210561	1.242882
H	4.394279	2.014210	-1.218332
H	3.487079	1.114435	-2.445353
H	2.611861	2.089671	-1.283881
H	-0.195517	4.556658	0.216493
H	-0.881685	4.903791	1.819506
H	0.388633	3.672601	1.639342
H	4.373653	-2.384186	3.397891
H	6.127622	-2.575353	3.176128
H	4.990888	-3.439417	2.116435
H	1.021332	-2.894055	1.076389

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	1.774937
S1	N9	1.669477
S1	O4	1.440497
S1	O3	1.439891
S2	C15	1.714068
S2	C17	1.701517
O5	C24	1.422262
O5	C19	1.330127
O6	C18	1.202637
O7	C19	1.199579
O8	C25	1.419540
O8	C22	1.312121
N9	C18	1.366894
N9	H27	1.027536
N10	C18	1.397845
N10	C20	1.364399
N10	H38	1.009378
N11	C21	1.334298
N11	C20	1.321337
N12	C20	1.329313
N12	C22	1.319309
N13	C22	1.330828
N13	C21	1.316771
C14	C16	1.411865
C14	C15	1.373225
C15	C19	1.471161
C16	C17	1.361715
C16	H26	1.078139
C17	H28	1.078461
C21	C23	1.488858
C23	H30	1.091196
C23	H31	1.089729
C23	H29	1.085845
C24	H34	1.090451
C24	H32	1.090083
C24	H33	1.086335
C25	H35	1.090265
C25	H37	1.090221
C25	H36	1.086305

Total SCF energy

	Value	Units
Total Energy	-1986.77488716	Eh
Nuclear Repulsion	2693.90311142	Eh
Electronic Energy	-4680.67799858	Eh
One Electron Energy	-8084.98826950	Eh
Two Electron Energy	3404.31027092	Eh
Potential Energy	-3967.42220455	Eh
Kinetic Energy	1980.64731739	Eh
Virial Ratio	2.00309372
Dispersion correction	-0.019601854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.16078	-15.57502	0.58576
y	5.16567	-4.39963	0.76603
z	7.34435	-5.11165	2.23270
μ [Debye]			6.18179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77488716	Eh
Final Single Point Energy	-1986.79448901
Nuclear Repulsion	2693.90311142	Eh
Dispersion correction	-0.019601854	Eh

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