thifensulfuron_CONF51_gas

Title:	thifensulfuron_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426107
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_CONF51_gas
S	-1.710608	-0.415431	-1.898036
S	-3.718356	1.437350	1.403916
O	-2.402091	-1.544372	-2.465293
O	-1.334160	0.716456	-2.706035
O	-1.503053	3.137419	1.128839
O	-1.195202	-2.582988	0.093815
O	-0.225701	1.899703	-0.231311
O	5.274365	-1.414766	1.709967
N	-0.288984	-0.929553	-1.190139
N	0.999642	-2.129439	0.336206
N	2.235513	-0.390932	-0.581319
N	3.139299	-1.822062	1.050017
N	4.419952	-0.032957	0.191595
C	-2.689400	0.130388	-0.521563
C	-2.440595	1.215148	0.283239
C	-3.905976	-0.520115	-0.222220
C	-4.563112	0.089003	0.803526
C	-0.252408	-1.919291	-0.248404
C	-1.264902	2.097274	0.334267
C	2.158823	-1.414680	0.250316
C	3.388137	0.280876	-0.563776
C	4.239232	-1.098189	0.968459
C	3.487282	1.458499	-1.469243
C	-0.438685	4.061160	1.317851
C	5.169703	-2.533351	2.577361
H	-4.260727	-1.395235	-0.742593
H	0.537649	-0.328973	-1.298840
H	-5.507858	-0.202606	1.234439
H	3.468084	1.128985	-2.509141
H	2.624186	2.108833	-1.328713
H	4.405840	2.009184	-1.290463
H	-0.148678	4.530592	0.377998
H	-0.817777	4.816611	1.999797
H	0.435845	3.579931	1.756253
H	4.381980	-2.395994	3.318557
H	6.131225	-2.606130	3.077696
H	4.973589	-3.453906	2.027369
H	1.008268	-2.880670	1.010284

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	1.775001
S1	N9	1.669268
S1	O4	1.440744
S1	O3	1.440291
S2	C15	1.714049
S2	C17	1.700624
O5	C24	1.421936
O5	C19	1.330399
O6	C18	1.202692
O7	C19	1.199521
O8	C25	1.419352
O8	C22	1.312081
N9	C18	1.366669
N9	H27	1.027538
N10	C18	1.397698
N10	C20	1.364536
N10	H38	1.009358
N11	C21	1.334232
N11	C20	1.321196
N12	C20	1.329216
N12	C22	1.319279
N13	C22	1.330750
N13	C21	1.316708
C14	C16	1.411672
C14	C15	1.373432
C15	C19	1.470716
C16	C17	1.361987
C16	H26	1.078180
C17	H28	1.078548
C21	C23	1.488790
C23	H29	1.091025
C23	H30	1.089779
C23	H31	1.085802
C24	H34	1.090220
C24	H32	1.089860
C24	H33	1.086033
C25	H35	1.090296
C25	H37	1.090125
C25	H36	1.086350

Total SCF energy

	Value	Units
Total Energy	-1986.77485185	Eh
Nuclear Repulsion	2695.42234497	Eh
Electronic Energy	-4682.19719682	Eh
One Electron Energy	-8088.02010512	Eh
Two Electron Energy	3405.82290830	Eh
Potential Energy	-3967.42631225	Eh
Kinetic Energy	1980.65146041	Eh
Virial Ratio	2.00309160
Dispersion correction	-0.019625373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.26645	-15.65690	0.60955
y	4.90028	-4.19520	0.70508
z	7.39756	-5.13918	2.25837
μ [Debye]			6.20997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77485185	Eh
Final Single Point Energy	-1986.79447722
Nuclear Repulsion	2695.42234497	Eh
Dispersion correction	-0.019625373	Eh

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