thifensulfuron_CONF16_water

Title:	thifensulfuron_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426057
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_CONF16_water
S	-1.727318	-1.791607	-0.007224
S	-3.477817	2.110978	-0.031022
O	-2.396384	-2.752087	0.844467
O	-1.508236	-2.112015	-1.402166
O	-1.118589	2.626133	-1.444183
O	-0.924548	-0.748062	2.630094
O	-0.165663	0.599525	-1.403868
O	3.378419	-1.151961	-1.936775
N	-0.213851	-1.481928	0.601985
N	1.201778	-0.294946	2.017664
N	3.231100	0.649191	1.583022
N	2.262971	-0.811288	0.017418
N	4.323511	0.212050	-0.455406
C	-2.619529	-0.273684	0.146524
C	-2.274098	0.947821	-0.384865
C	-3.853518	-0.258111	0.833530
C	-4.426606	0.978094	0.805760
C	-0.044279	-0.845069	1.803180
C	-1.071138	1.345187	-1.129990
C	2.266283	-0.153042	1.166201
C	4.246146	0.793877	0.734344
C	3.304785	-0.575675	-0.761447
C	5.379025	1.654003	1.158661
C	0.008930	3.181026	-2.131159
C	2.307393	-1.995760	-2.367373
H	-4.299655	-1.109702	1.321972
H	0.562244	-1.430203	-0.071027
H	-5.367162	1.269114	1.247501
H	5.878902	2.099491	0.302379
H	5.050125	2.434256	1.840406
H	6.112527	1.041122	1.687704
H	-0.239925	4.221594	-2.313807
H	0.906096	3.124861	-1.515725
H	0.182192	2.676348	-3.080277
H	2.183033	-2.852382	-1.706058
H	2.592028	-2.346763	-3.354515
H	1.372405	-1.441884	-2.442501
H	1.289017	0.194405	2.899680

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	1.767419
S1	N9	1.660608
S1	O4	1.447937
S1	O3	1.447601
S2	C15	1.710871
S2	C17	1.698185
O5	C24	1.432181
O5	C19	1.319769
O6	C18	1.211640
O7	C19	1.204536
O8	C25	1.429863
O8	C22	1.311077
N9	C18	1.370114
N9	H27	1.028564
N10	C18	1.378875
N10	C20	1.370510
N10	H38	1.012436
N11	C21	1.330980
N11	C20	1.322191
N12	C20	1.324009
N12	C22	1.321938
N13	C21	1.326655
N13	C22	1.323622
C14	C16	1.412426
C14	C15	1.376144
C15	C19	1.469770
C16	C17	1.362866
C16	H26	1.078342
C17	H28	1.079108
C21	C23	1.484344
C23	H31	1.092490
C23	H30	1.087082
C23	H29	1.086994
C24	H33	1.089413
C24	H34	1.088827
C24	H32	1.085390
C25	H37	1.089323
C25	H35	1.089314
C25	H36	1.085665

Solvation input


CPCM Dielectric	-0.04799549Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1986.80115797	Eh
Nuclear Repulsion	2768.62407465	Eh
Electronic Energy	-4755.42523261	Eh
One Electron Energy	-8234.67785125	Eh
Two Electron Energy	3479.25261863	Eh
Potential Energy	-3967.39507685	Eh
Kinetic Energy	1980.59391888	Eh
Virial Ratio	2.00313403
Dispersion correction	-0.021722559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.52196	-14.84586	0.67610
y	7.47958	-4.37314	3.10644
z	-4.92515	4.70874	-0.21641
μ [Debye]			8.09948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80115797	Eh
Final Single Point Energy	-1986.82288053
CPCM Dielectric	-0.04799549	Eh
Nuclear Repulsion	2768.62407465	Eh
Dispersion correction	-0.021722559	Eh

Report data

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