primisulfuron_CONF199_octanol

Title:	primisulfuron_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425650
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_CONF199_octanol
S	-2.285232	-0.197591	-1.597578
F	-0.212298	3.129223	-0.028895
F	0.980627	4.566364	-1.114258
F	5.873000	-2.007684	0.075036
F	6.755531	-1.411364	1.956887
O	-2.164635	-0.701626	-2.947867
O	-2.626548	1.193420	-1.370337
O	-2.522137	0.571724	1.480322
O	-4.629547	1.316291	1.422683
O	-0.650609	-2.615389	-1.131975
O	2.013394	2.993987	-0.060333
O	5.241636	-0.137447	1.102899
N	-0.817953	-0.378737	-0.821519
N	1.133153	-1.534060	-0.280239
N	1.529332	0.757153	-0.150364
N	3.174312	-0.830400	0.416904
C	-3.445112	-1.222955	-0.732965
C	-4.103150	-0.763848	0.409573
C	-3.796409	-2.427511	-1.324421
C	-5.128598	-1.535536	0.940136
C	-4.800571	-3.199330	-0.761195
C	-5.468604	-2.751295	0.366018
C	-3.789634	0.505598	1.131374
C	-0.150902	-1.570257	-0.782464
C	1.965067	-0.483610	0.005259
C	2.395418	1.721915	0.110282
C	4.003793	0.154526	0.686612
C	3.682383	1.495861	0.552656
C	-2.109694	1.721034	2.224198
C	0.884046	3.271636	-0.797368
C	5.607403	-1.456037	1.271956
H	-3.304040	-2.767607	-2.223465
H	-0.350239	0.472739	-0.508094
H	-5.658547	-1.189836	1.817587
H	-5.067222	-4.142201	-1.218200
H	-6.263479	-3.342824	0.799659
H	1.557397	-2.448137	-0.183554
H	4.381399	2.292489	0.760022
H	-2.319778	2.644861	1.687503
H	-1.039217	1.613386	2.371553
H	-2.601980	1.749928	3.196405
H	0.784530	2.667917	-1.699969
H	4.873074	-2.059026	1.803934

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	1.773203
S1	N13	1.669727
S1	O7	1.450189
S1	O6	1.446332
F2	C30	1.346403
F3	C30	1.336438
F4	C31	1.344423
F5	C31	1.337656
O8	C29	1.429816
O8	C23	1.316315
O9	C23	1.203137
O10	C24	1.210027
O11	C30	1.376857
O11	C26	1.339111
O12	C31	1.378784
O12	C27	1.338207
N13	C24	1.366090
N13	H33	1.020785
N14	C24	1.379252
N14	C25	1.370049
N14	H37	1.012358
N15	C25	1.324227
N15	C26	1.322425
N16	C25	1.323627
N16	C27	1.315622
C17	C18	1.396133
C17	C19	1.387150
C18	C23	1.493580
C18	C20	1.388720
C19	C21	1.386099
C19	H32	1.079987
C20	C22	1.386826
C20	H34	1.081792
C21	C22	1.384779
C21	H35	1.081185
C22	H36	1.081562
C26	C28	1.379520
C27	C28	1.385795
C28	H38	1.079926
C29	H41	1.090122
C29	H39	1.088868
C29	H40	1.085920
C30	H42	1.090444
C31	H43	1.088961

Solvation input


CPCM Dielectric	-0.04727270Eh
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	-2122.26715832	Eh
Nuclear Repulsion	3547.06874361	Eh
Electronic Energy	-5669.33590193	Eh
One Electron Energy	-9975.69613061	Eh
Two Electron Energy	4306.36022868	Eh
Potential Energy	-4237.33145762	Eh
Kinetic Energy	2115.06429930	Eh
Virial Ratio	2.00340550
Dispersion correction	-0.024614136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.14813	27.66152	1.51339
y	-8.25527	6.96277	-1.29250
z	5.78001	-3.65099	2.12902
μ [Debye]			7.40778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26715832	Eh
Final Single Point Energy	-2122.29177246
CPCM Dielectric	-0.0472727	Eh
Nuclear Repulsion	3547.06874361	Eh
Dispersion correction	-0.024614136	Eh

Report data

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