flazasulfuron_CONF137_octanol

Title:	flazasulfuron_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428961
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H12F3N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flazasulfuron_CONF137_octanol
S	-1.453601	1.207875	-0.676961
F	-4.120306	1.639877	0.419465
F	-5.104442	0.398429	1.863886
F	-3.320163	1.456471	2.412058
O	-1.273175	2.205555	0.357795
O	-2.297869	1.459956	-1.819265
O	-0.386817	-0.356696	-3.072285
O	5.796655	-1.760447	-0.676762
O	3.223420	1.181530	1.827394
N	0.075558	0.839704	-1.171834
N	-1.259271	-1.358932	-0.210997
N	1.658025	-0.546318	-2.146234
N	3.726674	-1.151029	-1.418886
N	2.429812	0.346385	-0.143230
C	-1.995954	-0.326717	0.121398
C	-3.080410	-0.396516	0.993367
C	-3.368668	-1.646835	1.525969
C	-3.906996	0.784639	1.419577
C	-2.597323	-2.739260	1.173103
C	0.374143	-0.046768	-2.188884
C	-1.546905	-2.549276	0.295024
C	2.641152	-0.437675	-1.186977
C	4.685043	-1.069915	-0.506849
C	3.396385	0.416340	0.766807
C	4.581120	-0.287563	0.638431
C	5.933289	-2.574193	-1.838302
C	1.999846	1.899227	1.968145
H	0.819896	0.955459	-0.462481
H	-4.189391	-1.779435	2.216722
H	-2.808740	-3.719346	1.574854
H	-0.914303	-3.372213	-0.010969
H	1.887456	-1.156366	-2.920087
H	5.369599	-0.232206	1.374636
H	5.913630	-1.979943	-2.751916
H	6.903529	-3.054777	-1.745230
H	5.158548	-3.338725	-1.890719
H	1.145146	1.226389	2.046255
H	1.847244	2.603395	1.149753
H	2.091026	2.455714	2.897078

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	C15	1.812870
S1	N10	1.648871
S1	O5	1.448668
S1	O6	1.442634
F2	C18	1.333101
F3	C18	1.334333
F4	C18	1.334447
O7	C20	1.206446
O8	C26	1.424790
O8	C23	1.319616
O9	C27	1.425494
O9	C24	1.319196
N10	C20	1.381802
N10	H28	1.034708
N11	C21	1.325032
N11	C15	1.310975
N12	C20	1.378304
N12	C22	1.377866
N12	H32	1.011754
N13	C23	1.325467
N13	C22	1.319475
N14	C24	1.329408
N14	C22	1.322431
C15	C16	1.393286
C16	C18	1.503338
C16	C17	1.389264
C17	C19	1.383069
C17	H29	1.080883
C19	C21	1.382206
C19	H30	1.080125
C21	H31	1.082147
C23	C25	1.390878
C24	C25	1.384036
C25	H33	1.080167
C26	H34	1.090050
C26	H36	1.089716
C26	H35	1.086733
C27	H37	1.090561
C27	H38	1.090369
C27	H39	1.086696

Solvation input


CPCM Dielectric	-0.04255474Eh
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	-1850.43821561	Eh
Nuclear Repulsion	2900.71215250	Eh
Electronic Energy	-4751.15036812	Eh
One Electron Energy	-8312.81365630	Eh
Two Electron Energy	3561.66328819	Eh
Potential Energy	-3694.60970044	Eh
Kinetic Energy	1844.17148483	Eh
Virial Ratio	2.00339813
Dispersion correction	-0.020809167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.61077	-31.41815	2.19262
y	-14.00042	10.56748	-3.43294
z	-2.63939	4.75242	2.11303
μ [Debye]			11.66394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43821561	Eh
Final Single Point Energy	-1850.45902478
CPCM Dielectric	-0.04255474	Eh
Nuclear Repulsion	2900.7121525	Eh
Dispersion correction	-0.020809167	Eh

Report data

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