thifensulfuron_CONF11_water

Title:	thifensulfuron_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426059
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_CONF11_water
S	-1.754420	-1.838083	0.208693
S	-3.394383	2.074012	-0.349479
O	-2.451343	-2.643073	1.188833
O	-1.497155	-2.388854	-1.104641
O	-0.859616	2.415950	-1.508512
O	-1.038299	-0.367571	2.657353
O	-0.143196	0.294041	-1.523881
O	3.396540	-1.430382	-1.669671
N	-0.258838	-1.420316	0.802764
N	1.091383	0.031964	2.024968
N	3.089929	0.971655	1.458433
N	2.223869	-0.795327	0.174186
N	4.241507	0.230000	-0.455070
C	-2.636968	-0.309986	0.094220
C	-2.216140	0.845670	-0.522563
C	-3.910692	-0.194965	0.693431
C	-4.437809	1.048528	0.512950
C	-0.133309	-0.584505	1.882175
C	-0.962991	1.128987	-1.235903
C	2.170232	0.064339	1.179974
C	4.115238	1.010036	0.609823
C	3.268403	-0.652014	-0.623361
C	5.166598	2.028888	0.854330
C	0.320083	2.852847	-2.191716
C	2.401356	-2.424750	-1.924513
H	-4.414986	-0.982583	1.230823
H	0.539603	-1.480931	0.157438
H	-5.394819	1.405756	0.860922
H	6.109628	1.744416	0.395347
H	4.853603	2.978181	0.413486
H	5.311581	2.197452	1.918891
H	0.210847	3.925578	-2.312501
H	1.212557	2.644785	-1.602595
H	0.407190	2.382545	-3.169806
H	1.434111	-1.972186	-2.140378
H	2.310843	-3.121012	-1.091911
H	2.743749	-2.962196	-2.803459
H	1.139194	0.674376	2.806255

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	1.768354
S1	N9	1.662593
S1	O3	1.447199
S1	O4	1.447197
S2	C15	1.710859
S2	C17	1.698275
O5	C24	1.431550
O5	C19	1.319574
O6	C18	1.211185
O7	C19	1.205044
O8	C25	1.429721
O8	C22	1.310359
N9	C18	1.370936
N9	H27	1.028410
N10	C18	1.378512
N10	C20	1.370758
N10	H38	1.012615
N11	C21	1.331492
N11	C20	1.321592
N12	C20	1.324202
N12	C22	1.321995
N13	C21	1.326046
N13	C22	1.324085
C14	C16	1.412323
C14	C15	1.375885
C15	C19	1.469525
C16	C17	1.362608
C16	H26	1.078631
C17	H28	1.079150
C21	C23	1.484318
C23	H30	1.092459
C23	H31	1.087531
C23	H29	1.086690
C24	H33	1.089433
C24	H34	1.088775
C24	H32	1.085022
C25	H35	1.089484
C25	H36	1.089128
C25	H37	1.085646

Solvation input


CPCM Dielectric	-0.04881837Eh
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	-1986.80032747	Eh
Nuclear Repulsion	2785.85179745	Eh
Electronic Energy	-4772.65212492	Eh
One Electron Energy	-8269.03395539	Eh
Two Electron Energy	3496.38183047	Eh
Potential Energy	-3967.40139499	Eh
Kinetic Energy	1980.60106752	Eh
Virial Ratio	2.00312999
Dispersion correction	-0.022413036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.82506	-15.06290	0.76216
y	7.11658	-3.99551	3.12107
z	-5.22487	4.68802	-0.53685
μ [Debye]			8.27947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80032747	Eh
Final Single Point Energy	-1986.82274051
CPCM Dielectric	-0.04881837	Eh
Nuclear Repulsion	2785.85179745	Eh
Dispersion correction	-0.022413036	Eh

Report data

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