thifensulfuron_CONF25_gas

Title:	thifensulfuron_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426135
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_CONF25_gas
S	-1.633939	-1.664417	-0.076973
S	-3.770145	2.048021	0.063895
O	-2.189707	-2.702937	0.751718
O	-1.432902	-1.863146	-1.491195
O	-1.828115	2.637049	-1.882129
O	-0.769899	-0.778830	2.641654
O	-0.431559	0.917504	-1.562491
O	3.543880	-0.755561	-1.969414
N	-0.132042	-1.230422	0.502157
N	1.381153	-0.411268	2.070203
N	3.565006	0.192128	1.872135
N	2.406506	-0.621810	-0.006275
N	4.660099	0.019807	-0.205556
C	-2.631314	-0.223578	0.199776
C	-2.513610	0.991991	-0.428187
C	-3.731353	-0.291527	1.082153
C	-4.433006	0.875473	1.101981
C	0.077450	-0.817034	1.788886
C	-1.472324	1.474527	-1.346186
C	2.483916	-0.282215	1.274125
C	4.627286	0.321868	1.082178
C	3.523126	-0.448813	-0.697409
C	5.881846	0.827780	1.708547
C	-0.895661	3.255378	-2.761343
C	2.357272	-1.259370	-2.575920
H	-3.975141	-1.161357	1.670691
H	0.615309	-1.096007	-0.183898
H	-5.309909	1.096353	1.689764
H	5.662879	1.606680	2.435931
H	6.372642	0.013706	2.245450
H	6.569261	1.198674	0.953620
H	-1.364136	4.178333	-3.089993
H	0.041839	3.482599	-2.253556
H	-0.685827	2.624744	-3.624931
H	2.035097	-2.194094	-2.115785
H	2.618983	-1.444747	-3.613603
H	1.541488	-0.538966	-2.528182
H	1.518448	-0.120994	3.027504

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	1.774081
S1	N9	1.667165
S1	O4	1.442197
S1	O3	1.440184
S2	C15	1.713541
S2	C17	1.700552
O5	C24	1.422961
O5	C19	1.328638
O6	C18	1.202777
O7	C19	1.200106
O8	C25	1.424679
O8	C22	1.308634
N9	C18	1.367643
N9	H27	1.023363
N10	C18	1.394068
N10	C20	1.366192
N10	H38	1.009720
N11	C21	1.330152
N11	C20	1.323394
N12	C20	1.326929
N12	C22	1.324551
N13	C22	1.324474
N13	C21	1.323093
C14	C16	1.411840
C14	C15	1.373244
C15	C19	1.469639
C16	C17	1.361837
C16	H26	1.078153
C17	H28	1.078534
C21	C23	1.490707
C23	H30	1.091724
C23	H29	1.087989
C23	H31	1.086286
C24	H33	1.090130
C24	H34	1.089731
C24	H32	1.085968
C25	H35	1.090518
C25	H37	1.089387
C25	H36	1.086114

Total SCF energy

	Value	Units
Total Energy	-1986.77583682	Eh
Nuclear Repulsion	2720.11488698	Eh
Electronic Energy	-4706.89072380	Eh
One Electron Energy	-8137.12274375	Eh
Two Electron Energy	3430.23201994	Eh
Potential Energy	-3967.42497317	Eh
Kinetic Energy	1980.64913635	Eh
Virial Ratio	2.00309328
Dispersion correction	-0.020458008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.89685	-14.75656	0.14030
y	6.99587	-4.95987	2.03599
z	-5.15810	4.87682	-0.28127
μ [Debye]			5.23639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77583682	Eh
Final Single Point Energy	-1986.79629483
Nuclear Repulsion	2720.11488698	Eh
Dispersion correction	-0.020458008	Eh

Report data

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