primisulfuron_CONF95_octanol

Title:	primisulfuron_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425637
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F4N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
primisulfuron_CONF95_octanol
S	-2.489207	-0.441290	1.503274
F	0.065352	2.959822	1.459976
F	0.386456	4.380876	-0.135861
F	6.797879	-1.562057	-1.303569
F	5.927592	-2.054043	0.613716
O	-2.760901	0.980723	1.419344
O	-2.820663	-1.174864	2.702721
O	-3.654172	1.675846	-1.649490
O	-1.569001	0.921466	-1.355301
O	-0.755908	-2.817741	1.265427
O	1.861923	2.832459	0.141929
O	5.255088	-0.268433	-0.529618
N	-0.848520	-0.552672	1.223073
N	1.123834	-1.692528	0.741309
N	1.452897	0.596578	0.445725
N	3.180885	-0.970539	0.121486
C	-3.252164	-1.244685	0.119783
C	-3.397377	-0.569181	-1.092662
C	-3.784135	-2.510603	0.304130
C	-4.089257	-1.189227	-2.122695
C	-4.451029	-3.126609	-0.744181
C	-4.603314	-2.467329	-1.952138
C	-2.762634	0.756659	-1.357977
C	-0.207831	-1.752488	1.093213
C	1.936807	-0.635692	0.424753
C	2.295246	1.565782	0.128890
C	3.990336	0.016366	-0.195529
C	3.614457	1.349547	-0.214037
C	-3.171953	2.990037	-1.947856
C	0.509752	3.091445	0.196215
C	5.650321	-1.586161	-0.615981
H	-3.690238	-3.017846	1.253147
H	-0.344642	0.306343	0.992623
H	-4.216092	-0.682365	-3.070124
H	-4.857906	-4.118861	-0.606969
H	-5.130303	-2.942726	-2.768198
H	1.570168	-2.599305	0.684964
H	4.289561	2.148323	-0.482535
H	-2.501705	2.984981	-2.806508
H	-2.663879	3.424415	-1.086714
H	-4.051777	3.583159	-2.178104
H	-0.082019	2.470138	-0.475600
H	4.929398	-2.237796	-1.107108

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	C17	1.772454
S1	N13	1.668164
S1	O6	1.450166
S1	O7	1.444530
F2	C30	1.346071
F3	C30	1.337202
F4	C31	1.338001
F5	C31	1.344599
O8	C29	1.431312
O8	C23	1.313288
O9	C23	1.204960
O10	C24	1.210293
O11	C30	1.377820
O11	C26	1.338809
O12	C31	1.378432
O12	C27	1.338777
N13	C24	1.366347
N13	H33	1.022207
N14	C24	1.378682
N14	C25	1.370414
N14	H37	1.012242
N15	C25	1.324046
N15	C26	1.322608
N16	C25	1.323565
N16	C27	1.315177
C17	C18	1.395498
C17	C19	1.385469
C18	C23	1.493701
C18	C20	1.387128
C19	C21	1.386783
C19	H32	1.080160
C20	C22	1.388124
C20	H34	1.081951
C21	C22	1.384558
C21	H35	1.081175
C22	H36	1.081515
C26	C28	1.380099
C27	C28	1.385279
C28	H38	1.079768
C29	H40	1.090133
C29	H39	1.089285
C29	H41	1.085771
C30	H42	1.089748
C31	H43	1.088836

Solvation input


CPCM Dielectric	-0.04168136Eh
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	-2122.26881641	Eh
Nuclear Repulsion	3575.13777018	Eh
Electronic Energy	-5697.40658659	Eh
One Electron Energy	-10032.84532319	Eh
Two Electron Energy	4335.43873661	Eh
Potential Energy	-4237.34071381	Eh
Kinetic Energy	2115.07189741	Eh
Virial Ratio	2.00340268
Dispersion correction	-0.024984225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.06155	27.90122	-0.16034
y	-3.89403	3.64543	-0.24860
z	-11.84645	8.17721	-3.66924
μ [Debye]			9.35673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26881641	Eh
Final Single Point Energy	-2122.29380063
CPCM Dielectric	-0.04168136	Eh
Nuclear Repulsion	3575.13777018	Eh
Dispersion correction	-0.024984225	Eh

Report data

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