primisulfuron_CONF206_octanol

Title:	primisulfuron_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425647
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_CONF206_octanol
S	-2.671128	-0.368939	-1.704725
F	2.226198	4.074062	1.643092
F	2.768239	4.374129	-0.431277
F	6.818773	-1.039671	0.553903
F	5.114421	-1.976157	1.500304
O	-2.820890	-0.853743	-3.058386
O	-3.044230	0.993983	-1.376348
O	-2.212908	0.359864	1.360920
O	-4.318236	1.011595	1.745759
O	-0.818203	-2.675674	-1.690454
O	1.187980	2.873507	0.068013
O	4.959831	0.050920	0.596042
N	-1.068153	-0.461766	-1.263118
N	0.960782	-1.539445	-0.898668
N	1.133986	0.716532	-0.375221
N	2.955969	-0.753372	-0.144250
C	-3.540691	-1.470388	-0.619888
C	-3.917915	-1.063535	0.661525
C	-3.949833	-2.691813	-1.132391
C	-4.722129	-1.906207	1.416203
C	-4.727863	-3.533284	-0.352388
C	-5.114542	-3.139906	0.917642
C	-3.522448	0.231662	1.293200
C	-0.351693	-1.622732	-1.317679
C	1.697731	-0.472261	-0.457327
C	1.889148	1.724116	0.035503
C	3.681007	0.260503	0.263581
C	3.216057	1.566985	0.380892
C	-1.695815	1.566701	1.926784
C	1.740496	4.085247	0.387511
C	5.495858	-1.212989	0.461094
H	-3.679580	-2.989843	-2.134778
H	-0.614358	0.386742	-0.906422
H	-5.034701	-1.602949	2.406646
H	-5.039864	-4.489555	-0.748921
H	-5.731233	-3.789130	1.524180
H	1.461150	-2.418199	-0.938546
H	3.873802	2.350418	0.721034
H	-0.619855	1.431716	1.980410
H	-2.083181	1.733803	2.931740
H	-1.929591	2.426343	1.298326
H	0.962535	4.839029	0.293563
H	5.243208	-1.707424	-0.475713

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	1.773753
S1	N13	1.665281
S1	O7	1.450722
S1	O6	1.445635
F2	C30	1.346297
F3	C30	1.345408
F4	C31	1.337444
F5	C31	1.344573
O8	C29	1.429700
O8	C23	1.317542
O9	C23	1.202657
O10	C24	1.210487
O11	C30	1.369550
O11	C26	1.346771
O12	C31	1.379493
O12	C27	1.337851
N13	C24	1.365333
N13	H33	1.026220
N14	C24	1.380253
N14	C25	1.369948
N14	H37	1.012011
N15	C26	1.324458
N15	C25	1.318248
N16	C25	1.326727
N16	C27	1.311468
C17	C18	1.396369
C17	C19	1.386339
C18	C23	1.494303
C18	C20	1.387946
C19	C21	1.386293
C19	H32	1.080110
C20	C22	1.387287
C20	H34	1.081963
C21	C22	1.384645
C21	H35	1.081220
C22	H36	1.081521
C26	C28	1.380098
C27	C28	1.391702
C28	H38	1.078004
C29	H41	1.090227
C29	H40	1.089914
C29	H39	1.085719
C30	H42	1.087307
C31	H43	1.088993

Solvation input


CPCM Dielectric	-0.04820095Eh
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	-2122.26566293	Eh
Nuclear Repulsion	3523.94253746	Eh
Electronic Energy	-5646.20820039	Eh
One Electron Energy	-9929.55349562	Eh
Two Electron Energy	4283.34529523	Eh
Potential Energy	-4237.32379748	Eh
Kinetic Energy	2115.05813455	Eh
Virial Ratio	2.00340772
Dispersion correction	-0.024510491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.05491	29.91720	1.86229
y	-8.51706	8.37816	-0.13889
z	2.80906	-1.25592	1.55314
μ [Debye]			6.17382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26566293	Eh
Final Single Point Energy	-2122.29017342
CPCM Dielectric	-0.04820095	Eh
Nuclear Repulsion	3523.94253746	Eh
Dispersion correction	-0.024510491	Eh

Report data

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