prosulfuron_CONF411_octanol

Title:	prosulfuron_CONF411_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427117
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_CONF411_octanol
S	1.057075	0.990032	-1.578340
F	2.866918	-4.298877	0.344751
F	0.922418	-3.389128	0.495668
F	2.244905	-3.382551	2.189857
O	0.986951	1.996279	-2.618076
O	1.098928	-0.412294	-1.953573
O	-0.102281	3.269998	-0.041640
O	-3.471483	-1.982000	-0.784876
N	-0.305417	1.082373	-0.616399
N	-2.060131	2.228778	0.390327
N	-4.194899	1.557029	0.824312
N	-2.696410	0.077083	-0.214666
N	-4.905630	-0.598046	0.203745
C	2.769208	0.549125	0.562661
C	2.072510	-0.725203	0.963591
C	2.406634	1.381380	-0.501939
C	2.798538	-1.945345	0.391919
C	3.886470	0.929343	1.302534
C	3.116466	2.538546	-0.805112
C	2.209418	-3.247771	0.854660
C	4.612271	2.069816	1.001660
C	4.226471	2.880293	-0.054443
C	-0.767827	2.262550	-0.098689
C	-3.010429	1.246240	0.328631
C	-5.113093	0.596088	0.737184
C	-3.681291	-0.803759	-0.255635
C	-6.463474	0.901447	1.278116
C	-2.179019	-2.285717	-1.313173
H	2.078079	-0.769399	2.053755
H	1.025716	-0.730380	0.669691
H	2.774947	-1.926386	-0.698128
H	3.849252	-1.931762	0.689758
H	4.191171	0.311220	2.138613
H	2.811849	3.174128	-1.623833
H	5.477632	2.326734	1.598202
H	4.780544	3.777411	-0.293958
H	-0.973339	0.301594	-0.681475
H	-2.369422	3.096436	0.810961
H	-6.397871	1.137690	2.341064
H	-6.876822	1.780732	0.782593
H	-7.143438	0.064799	1.142583
H	-1.420266	-2.279642	-0.531175
H	-1.900498	-1.599447	-2.112874
H	-2.258203	-3.289735	-1.720088

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	1.770057
S1	N9	1.670402
S1	O6	1.452264
S1	O5	1.448620
F2	C20	1.340573
F3	C20	1.343587
F4	C20	1.342451
O7	C23	1.208783
O8	C28	1.428917
O8	C26	1.308575
N9	C23	1.369184
N9	H37	1.029549
N10	C23	1.382146
N10	C24	1.368303
N10	H38	1.012632
N11	C25	1.331946
N11	C24	1.321082
N12	C24	1.326917
N12	C26	1.321950
N13	C25	1.324218
N13	C26	1.323765
C14	C15	1.506667
C14	C16	1.399100
C14	C18	1.392929
C15	C17	1.530579
C15	H29	1.091074
C15	H30	1.087282
C16	C19	1.390974
C17	C20	1.502500
C17	H32	1.092196
C17	H31	1.090467
C18	C21	1.384915
C18	H33	1.083488
C19	C22	1.382898
C19	H34	1.080306
C21	C22	1.386026
C21	H35	1.081998
C22	H36	1.081289
C25	C27	1.486398
C27	H39	1.090859
C27	H40	1.090661
C27	H41	1.086600
C28	H43	1.089983
C28	H42	1.089616
C28	H44	1.086233

Solvation input


CPCM Dielectric	-0.03808851Eh
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	-1853.89023419	Eh
Nuclear Repulsion	3024.80920620	Eh
Electronic Energy	-4878.69944039	Eh
One Electron Energy	-8561.01194729	Eh
Two Electron Energy	3682.31250690	Eh
Potential Energy	-3701.28092695	Eh
Kinetic Energy	1847.39069276	Eh
Virial Ratio	2.00351823
Dispersion correction	-0.024421524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.12174	8.40748	0.28575
y	13.29258	-12.91826	0.37432
z	1.84973	-0.04586	1.80387
μ [Debye]			4.73874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.89023419	Eh
Final Single Point Energy	-1853.91465571
CPCM Dielectric	-0.03808851	Eh
Nuclear Repulsion	3024.8092062	Eh
Dispersion correction	-0.024421524	Eh

Report data

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