prosulfuron_CONF410_octanol

Title:	prosulfuron_CONF410_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427118
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF410_octanol
S	1.068349	1.173095	1.477933
F	2.818365	-4.309718	0.172209
F	2.210495	-3.611987	-1.772103
F	0.880130	-3.410060	-0.094685
O	1.113033	-0.174559	2.016939
O	1.011957	2.295760	2.390653
O	-0.091476	3.255787	-0.306768
O	-3.474545	-1.878290	0.999316
N	-0.304633	1.154866	0.527763
N	-2.036105	2.159683	-0.654724
N	-4.155104	1.426510	-1.062319
N	-2.683967	0.095948	0.195017
N	-4.879479	-0.638983	-0.200214
C	2.751437	0.482291	-0.620909
C	2.047126	-0.827933	-0.862201
C	2.404027	1.432783	0.345107
C	2.768057	-1.976301	-0.153497
C	3.856758	0.773524	-1.417074
C	3.115738	2.617942	0.499412
C	2.170438	-3.320671	-0.461234
C	4.584403	1.941889	-1.263476
C	4.212777	2.870436	-0.303658
C	-0.755609	2.259827	-0.141406
C	-2.984585	1.187161	-0.497857
C	-5.072931	0.479306	-0.884391
C	-3.669537	-0.777460	0.317681
C	-6.417264	0.714449	-1.473693
C	-2.200268	-2.106299	1.600549
H	1.001257	-0.790492	-0.565545
H	2.046769	-1.001322	-1.939620
H	3.817766	-2.004274	-0.454191
H	2.748327	-1.831172	0.926989
H	4.148884	0.062738	-2.180814
H	2.823015	3.345039	1.242588
H	5.438647	2.128994	-1.900613
H	4.767619	3.790376	-0.180407
H	-0.970113	0.383563	0.674423
H	-2.336690	2.969857	-1.182598
H	-6.972375	1.412192	-0.842233
H	-6.336935	1.168218	-2.460094
H	-6.987692	-0.208642	-1.538879
H	-1.415210	-2.189906	0.849455
H	-2.288374	-3.053915	2.123960
H	-1.948909	-1.326593	2.319511

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	C16	1.770528
S1	N9	1.669801
S1	O5	1.452135
S1	O6	1.447969
F2	C20	1.341370
F3	C20	1.343446
F4	C20	1.344337
O7	C23	1.208451
O8	C28	1.427323
O8	C26	1.309380
N9	C23	1.368249
N9	H37	1.029214
N10	C23	1.383183
N10	C24	1.367487
N10	H38	1.012613
N11	C25	1.330887
N11	C24	1.321371
N12	C24	1.327099
N12	C26	1.322587
N13	C25	1.325176
N13	C26	1.323386
C14	C15	1.506971
C14	C16	1.399041
C14	C18	1.392993
C15	C17	1.529952
C15	H30	1.091282
C15	H29	1.087772
C16	C19	1.391023
C17	C20	1.503057
C17	H31	1.092286
C17	H32	1.090368
C18	C21	1.384968
C18	H33	1.083445
C19	C22	1.382812
C19	H34	1.080124
C21	C22	1.386202
C21	H35	1.081982
C22	H36	1.081356
C25	C27	1.486540
C27	H39	1.092582
C27	H40	1.088736
C27	H41	1.087076
C28	H44	1.089967
C28	H42	1.089701
C28	H43	1.086139

Solvation input


CPCM Dielectric	-0.03819597Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.89034349	Eh
Nuclear Repulsion	3027.22643188	Eh
Electronic Energy	-4881.11677537	Eh
One Electron Energy	-8565.82835415	Eh
Two Electron Energy	3684.71157877	Eh
Potential Energy	-3701.27579494	Eh
Kinetic Energy	1847.38545144	Eh
Virial Ratio	2.00352113
Dispersion correction	-0.024457581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.08749	8.35191	0.26442
y	12.95291	-12.77877	0.17414
z	-3.51985	1.68801	-1.83184
μ [Debye]			4.72521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.89034349	Eh
Final Single Point Energy	-1853.91480107
CPCM Dielectric	-0.03819597	Eh
Nuclear Repulsion	3027.22643188	Eh
Dispersion correction	-0.024457581	Eh

Report data

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