thifensulfuron_CONF27_water

Title:	thifensulfuron_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426047
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_CONF27_water
S	-1.727415	-1.770985	-0.055265
S	-3.518690	2.109511	0.079018
O	-2.357391	-2.762980	0.789410
O	-1.538987	-2.057561	-1.461271
O	-1.223321	2.669973	-1.430928
O	-0.894149	-0.810389	2.593557
O	-0.266350	0.645480	-1.479077
O	3.403746	-1.030344	-1.997251
N	-0.204966	-1.444795	0.525853
N	1.234491	-0.356242	1.997316
N	3.307926	0.518122	1.641333
N	2.278429	-0.764012	-0.037550
N	4.396986	0.178798	-0.417052
C	-2.637168	-0.271317	0.161514
C	-2.324433	0.964284	-0.355718
C	-3.839853	-0.282747	0.901907
C	-4.422166	0.948784	0.928988
C	-0.019899	-0.875259	1.757248
C	-1.159482	1.382499	-1.147060
C	2.308091	-0.199213	1.160978
C	4.335771	0.677439	0.809325
C	3.341931	-0.532031	-0.786774
C	5.474415	1.499503	1.290142
C	-0.136184	3.236004	-2.170497
C	2.314266	-1.818758	-2.482062
H	-4.256640	-1.149796	1.389158
H	0.559411	-1.359203	-0.156775
H	-5.343861	1.222481	1.419126
H	5.174355	2.548836	1.320853
H	5.754267	1.217473	2.303854
H	6.336957	1.408560	0.636440
H	-0.383257	4.284130	-2.303536
H	0.798472	3.150700	-1.617901
H	-0.031531	2.760925	-3.144613
H	2.158359	-2.703874	-1.866468
H	2.600286	-2.127878	-3.482713
H	1.396466	-1.234894	-2.538328
H	1.334402	0.074174	2.908105

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	1.767384
S1	N9	1.661911
S1	O4	1.447233
S1	O3	1.447204
S2	C15	1.710786
S2	C17	1.698825
O5	C24	1.431510
O5	C19	1.319942
O6	C18	1.211583
O7	C19	1.204623
O8	C25	1.429547
O8	C22	1.310493
N9	C18	1.369290
N9	H27	1.028387
N10	C18	1.378588
N10	C20	1.369940
N10	H38	1.012313
N11	C21	1.331948
N11	C20	1.320977
N12	C20	1.325272
N12	C22	1.321434
N13	C21	1.325289
N13	C22	1.324807
C14	C16	1.412361
C14	C15	1.375515
C15	C19	1.469094
C16	C17	1.362531
C16	H26	1.078378
C17	H28	1.079197
C21	C23	1.484414
C23	H29	1.091824
C23	H30	1.088793
C23	H31	1.086083
C24	H33	1.089138
C24	H34	1.088832
C24	H32	1.085040
C25	H35	1.089355
C25	H37	1.089229
C25	H36	1.085663

Solvation input


CPCM Dielectric	-0.04848047Eh
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	-1986.80183670	Eh
Nuclear Repulsion	2759.18998244	Eh
Electronic Energy	-4745.99181914	Eh
One Electron Energy	-8215.80359476	Eh
Two Electron Energy	3469.81177562	Eh
Potential Energy	-3967.40059449	Eh
Kinetic Energy	1980.59875779	Eh
Virial Ratio	2.00313192
Dispersion correction	-0.021382270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.42643	-14.81507	0.61136
y	7.64471	-4.48265	3.16206
z	-4.85895	4.72787	-0.13108
μ [Debye]			8.19294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.8018367	Eh
Final Single Point Energy	-1986.82321897
CPCM Dielectric	-0.04848047	Eh
Nuclear Repulsion	2759.18998244	Eh
Dispersion correction	-0.021382270	Eh

Report data

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