primisulfuron_CONF103_octanol

Title:	primisulfuron_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425655
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_CONF103_octanol
S	-2.523725	-0.346622	1.512468
F	0.283431	3.003526	1.826928
F	0.389857	4.435190	0.210749
F	6.593816	-1.634433	-1.530737
F	5.864640	-2.089544	0.453648
O	-2.769033	1.072274	1.340092
O	-2.955432	-1.018798	2.716437
O	-3.311532	1.483461	-2.086656
O	-1.336812	0.819469	-1.278645
O	-0.782048	-2.748669	1.559401
O	1.847596	2.849103	0.243262
O	5.132122	-0.308740	-0.660988
N	-0.869333	-0.488537	1.369599
N	1.099404	-1.655950	0.967891
N	1.434659	0.622462	0.603743
N	3.111525	-0.972484	0.172926
C	-3.189267	-1.221759	0.117482
C	-3.209917	-0.642817	-1.153882
C	-3.779776	-2.452988	0.352575
C	-3.837663	-1.327774	-2.185114
C	-4.382209	-3.133291	-0.695580
C	-4.410705	-2.571633	-1.959849
C	-2.509371	0.633125	-1.485885
C	-0.233028	-1.696816	1.322988
C	1.898968	-0.617043	0.565656
C	2.260456	1.576306	0.209251
C	3.903292	-0.001182	-0.227500
C	3.544527	1.336809	-0.236675
C	-2.744580	2.713782	-2.547612
C	0.527580	3.140703	0.511126
C	5.501260	-1.633023	-0.758506
H	-3.783877	-2.883952	1.343055
H	-0.347817	0.343972	1.085465
H	-3.865032	-0.900547	-3.178558
H	-4.834646	-4.098377	-0.514286
H	-4.884467	-3.095923	-2.778655
H	1.543654	-2.565003	0.939620
H	4.206781	2.122271	-0.569148
H	-2.391945	3.321238	-1.714194
H	-3.548350	3.237443	-3.056199
H	-1.926280	2.538460	-3.245277
H	-0.180515	2.545629	-0.065739
H	4.736122	-2.280389	-1.184224

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	1.776175
S1	N13	1.666603
S1	O6	1.450226
S1	O7	1.444899
F2	C30	1.345274
F3	C30	1.335998
F4	C31	1.337917
F5	C31	1.345278
O8	C29	1.430945
O8	C23	1.314328
O9	C23	1.205225
O10	C24	1.209838
O11	C30	1.378123
O11	C26	1.338515
O12	C31	1.378223
O12	C27	1.338853
N13	C24	1.366380
N13	H33	1.022635
N14	C24	1.379543
N14	C25	1.371285
N14	H37	1.012193
N15	C25	1.324162
N15	C26	1.321886
N16	C25	1.323204
N16	C27	1.315547
C17	C18	1.397128
C17	C19	1.385603
C18	C23	1.492990
C18	C20	1.388046
C19	C21	1.387215
C19	H32	1.080184
C20	C22	1.387915
C20	H34	1.081759
C21	C22	1.383708
C21	H35	1.081183
C22	H36	1.081561
C26	C28	1.380234
C27	C28	1.385286
C28	H38	1.079847
C29	H39	1.089927
C29	H41	1.089536
C29	H40	1.085784
C30	H42	1.090085
C31	H43	1.088924

Solvation input


CPCM Dielectric	-0.04176842Eh
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	-2122.26812358	Eh
Nuclear Repulsion	3580.62446108	Eh
Electronic Energy	-5702.89258467	Eh
One Electron Energy	-10043.74754942	Eh
Two Electron Energy	4340.85496476	Eh
Potential Energy	-4237.33420839	Eh
Kinetic Energy	2115.06608480	Eh
Virial Ratio	2.00340511
Dispersion correction	-0.024916166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.87334	26.78587	-0.08747
y	-4.79952	4.34129	-0.45823
z	-13.49315	9.56119	-3.93196
μ [Debye]			10.06434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26812358	Eh
Final Single Point Energy	-2122.29303975
CPCM Dielectric	-0.04176842	Eh
Nuclear Repulsion	3580.62446108	Eh
Dispersion correction	-0.024916166	Eh

Report data

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