prosulfuron_CONF429_octanol

Title:	prosulfuron_CONF429_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427099
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_CONF429_octanol
S	0.311044	-0.897176	0.646532
F	5.416306	-3.308941	-0.124550
F	4.940894	-1.293373	0.451855
F	5.578979	-1.712457	-1.559012
O	0.450823	-2.170465	-0.026386
O	0.122497	-0.880371	2.085973
O	-0.466607	-0.072903	-2.105128
O	-4.555679	0.890100	2.572370
N	-1.054040	-0.115546	0.085892
N	-2.490596	0.742408	-1.526642
N	-4.594083	1.592414	-1.318510
N	-3.465612	0.795258	0.580803
N	-5.640819	1.655936	0.786866
C	2.567581	0.001101	-0.781230
C	2.702008	-1.240126	-1.625765
C	1.619176	0.225751	0.222935
C	3.398453	-2.424420	-0.950050
C	3.485588	1.029155	-1.003725
C	1.606807	1.401401	0.973843
C	4.825962	-2.180009	-0.549388
C	3.477049	2.203560	-0.274240
C	2.536292	2.391926	0.727494
C	-1.272859	0.156999	-1.232381
C	-3.548216	1.051586	-0.718327
C	-5.618174	1.879076	-0.519251
C	-4.539885	1.114081	1.282447
C	-6.807667	2.518656	-1.140294
C	-3.412125	0.294161	3.186674
H	1.731283	-1.586233	-1.968824
H	3.251699	-0.970462	-2.528289
H	2.853991	-2.748061	-0.063306
H	3.390043	-3.265230	-1.646472
H	4.226669	0.900434	-1.782341
H	0.867637	1.557529	1.748415
H	4.208130	2.972075	-0.487821
H	2.521620	3.302148	1.310942
H	-1.801219	0.101056	0.758113
H	-2.623346	0.954982	-2.507526
H	-7.006667	2.098349	-2.124526
H	-7.687253	2.413179	-0.510323
H	-6.615581	3.585328	-1.277535
H	-3.208804	-0.696013	2.778505
H	-3.662502	0.197774	4.239286
H	-2.529922	0.927484	3.089126

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	1.775277
S1	N9	1.669945
S1	O6	1.451834
S1	O5	1.446935
F2	C20	1.342937
F3	C20	1.342319
F4	C20	1.343495
O7	C23	1.210200
O8	C28	1.428366
O8	C26	1.309320
N9	C23	1.363820
N9	H37	1.028141
N10	C23	1.382815
N10	C24	1.366574
N10	H38	1.012395
N11	C25	1.330320
N11	C24	1.321572
N12	C24	1.326750
N12	C26	1.322125
N13	C25	1.325234
N13	C26	1.323353
C14	C15	1.507300
C14	C16	1.399388
C14	C18	1.396115
C15	C17	1.531071
C15	H30	1.090609
C15	H29	1.086180
C16	C19	1.395052
C17	C20	1.502681
C17	H32	1.091804
C17	H31	1.089723
C18	C21	1.382551
C18	H33	1.082596
C19	C22	1.380496
C19	H34	1.081994
C21	C22	1.387075
C21	H35	1.081994
C22	H36	1.081264
C25	C27	1.486489
C27	H41	1.092484
C27	H39	1.088564
C27	H40	1.087042
C28	H44	1.090365
C28	H42	1.090131
C28	H43	1.086265

Solvation input


CPCM Dielectric	-0.03690072Eh
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	-1853.88682557	Eh
Nuclear Repulsion	2986.68083688	Eh
Electronic Energy	-4840.56766245	Eh
One Electron Energy	-8485.41599417	Eh
Two Electron Energy	3644.84833172	Eh
Potential Energy	-3701.28831141	Eh
Kinetic Energy	1847.40148584	Eh
Virial Ratio	2.00351052
Dispersion correction	-0.024367297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.27424	24.92876	-1.34548
y	15.24755	-13.05592	2.19163
z	0.57848	-1.04117	-0.46269
μ [Debye]			6.64166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88682557	Eh
Final Single Point Energy	-1853.91119287
CPCM Dielectric	-0.03690072	Eh
Nuclear Repulsion	2986.68083688	Eh
Dispersion correction	-0.024367297	Eh

Report data

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