primisulfuron_CONF104_octanol

Title:	primisulfuron_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425654
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_CONF104_octanol
S	-2.516527	0.054208	-1.556295
F	0.400749	4.350377	0.889575
F	0.277273	3.340372	-1.018999
F	5.849550	-1.940422	-0.934733
F	6.593165	-1.974672	1.094750
O	-2.948023	-0.284157	-2.893039
O	-2.757275	1.382535	-1.027562
O	-3.289288	0.910225	2.393054
O	-1.323696	0.458666	1.430584
O	-0.788128	-2.279351	-2.178317
O	1.855814	2.816852	0.468498
O	5.131184	-0.475284	0.577672
N	-0.863909	-0.128618	-1.455064
N	1.092898	-1.375905	-1.323864
N	1.437158	0.745314	-0.421490
N	3.106672	-0.913513	-0.385638
C	-3.191273	-1.141988	-0.432674
C	-3.209086	-0.907314	0.944765
C	-3.797209	-2.264210	-0.974353
C	-3.845254	-1.826793	1.766807
C	-4.410091	-3.182986	-0.135102
C	-4.433152	-2.964218	1.230994
C	-2.497157	0.235730	1.589313
C	-0.235702	-1.319495	-1.691585
C	1.896151	-0.468873	-0.682189
C	2.264637	1.571872	0.194239
C	3.902214	-0.069743	0.235565
C	3.547278	1.227205	0.569043
C	-2.709450	1.986486	3.137550
C	0.533612	3.162481	0.289565
C	5.495867	-1.785496	0.352692
H	-3.803952	-2.427922	-2.041889
H	-0.336313	0.608601	-0.981483
H	-3.869416	-1.668404	2.836511
H	-4.874143	-4.063329	-0.557811
H	-4.914141	-3.675534	1.888326
H	1.529140	-2.269996	-1.511359
H	4.212503	1.907854	1.078840
H	-1.873863	1.645671	3.748512
H	-3.500039	2.361152	3.781381
H	-2.377819	2.786537	2.475233
H	-0.170139	2.446617	0.716086
H	4.730840	-2.513028	0.618877

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	1.774455
S1	N13	1.665779
S1	O7	1.449818
S1	O6	1.444841
F2	C30	1.337446
F3	C30	1.345249
F4	C31	1.344082
F5	C31	1.338096
O8	C29	1.431371
O8	C23	1.314692
O9	C23	1.204951
O10	C24	1.209713
O11	C30	1.378294
O11	C26	1.338779
O12	C31	1.378501
O12	C27	1.338607
N13	C24	1.367031
N13	H33	1.022804
N14	C24	1.379702
N14	C25	1.371010
N14	H37	1.012354
N15	C25	1.323967
N15	C26	1.321757
N16	C25	1.323257
N16	C27	1.315571
C17	C18	1.397400
C17	C19	1.385625
C18	C23	1.492928
C18	C20	1.387770
C19	C21	1.387125
C19	H32	1.080037
C20	C22	1.387968
C20	H34	1.081637
C21	C22	1.383694
C21	H35	1.081217
C22	H36	1.081391
C26	C28	1.380015
C27	C28	1.385374
C28	H38	1.079676
C29	H41	1.090286
C29	H39	1.089787
C29	H40	1.086243
C30	H42	1.090709
C31	H43	1.088772

Solvation input


CPCM Dielectric	-0.04180029Eh
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	-2122.26819521	Eh
Nuclear Repulsion	3583.34986847	Eh
Electronic Energy	-5705.61806368	Eh
One Electron Energy	-10049.21449521	Eh
Two Electron Energy	4343.59643153	Eh
Potential Energy	-4237.33819367	Eh
Kinetic Energy	2115.06999846	Eh
Virial Ratio	2.00340329
Dispersion correction	-0.024990128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.84438	26.76094	-0.08344
y	-7.91124	6.49019	-1.42104
z	11.77906	-8.08532	3.69374
μ [Debye]			10.06180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26819521	Eh
Final Single Point Energy	-2122.29318534
CPCM Dielectric	-0.04180029	Eh
Nuclear Repulsion	3583.34986847	Eh
Dispersion correction	-0.024990128	Eh

Report data

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