flazasulfuron_CONF136_water

Title:	flazasulfuron_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428940
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_CONF136_water
S	-1.482851	1.208978	-0.663075
F	-3.339807	1.404937	2.426491
F	-4.156569	1.545116	0.438282
F	-5.085532	0.276661	1.895066
O	-1.328895	2.217601	0.366133
O	-2.349486	1.434224	-1.796267
O	-0.409141	-0.252215	-3.111897
O	5.782548	-1.701853	-0.755643
O	3.215975	1.192091	1.809331
N	0.050520	0.900955	-1.183822
N	-1.191995	-1.349341	-0.199243
N	1.629110	-0.475520	-2.184275
N	3.701355	-1.091799	-1.478397
N	2.403551	0.376596	-0.165704
C	-1.962288	-0.342427	0.139139
C	-3.037955	-0.447010	1.017812
C	-3.280085	-1.704511	1.555861
C	-3.906154	0.703516	1.442575
C	-2.474036	-2.770412	1.200391
C	0.351031	0.028659	-2.214381
C	-1.437242	-2.547484	0.314851
C	2.615649	-0.386790	-1.223985
C	4.666543	-1.018067	-0.572007
C	3.380443	0.441511	0.734174
C	4.568445	-0.250654	0.582885
C	5.918538	-2.510366	-1.922634
C	1.986415	1.894451	1.980032
H	0.794499	0.990550	-0.468189
H	-4.090715	-1.862794	2.252441
H	-2.648305	-3.755546	1.606520
H	-0.782208	-3.350083	0.004281
H	1.855447	-1.066904	-2.972945
H	5.363835	-0.198928	1.311505
H	5.156707	-3.287807	-1.965402
H	5.878103	-1.913820	-2.833134
H	6.897390	-2.974631	-1.843133
H	1.143828	1.209032	2.073117
H	1.807164	2.599296	1.168434
H	2.090616	2.448029	2.908569

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	1.811150
S1	N10	1.648418
S1	O5	1.449238
S1	O6	1.444270
F2	C18	1.334478
F3	C18	1.334017
F4	C18	1.333374
O7	C20	1.209250
O8	C26	1.426203
O8	C23	1.321648
O9	C27	1.426277
O9	C24	1.321508
N10	C20	1.383206
N10	H28	1.036177
N11	C21	1.326644
N11	C15	1.312147
N12	C22	1.379597
N12	C20	1.374259
N12	H32	1.011417
N13	C23	1.326110
N13	C22	1.319288
N14	C24	1.329779
N14	C22	1.322007
C15	C16	1.392862
C16	C18	1.502632
C16	C17	1.389040
C17	C19	1.382830
C17	H29	1.080462
C19	C21	1.381600
C19	H30	1.079722
C21	H31	1.081521
C23	C25	1.390080
C24	C25	1.383232
C25	H33	1.079911
C26	H34	1.089326
C26	H35	1.089271
C26	H36	1.086284
C27	H37	1.090145
C27	H38	1.089784
C27	H39	1.086042

Solvation input


CPCM Dielectric	-0.05272172Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1850.43644495	Eh
Nuclear Repulsion	2903.24415396	Eh
Electronic Energy	-4753.68059891	Eh
One Electron Energy	-8317.95438678	Eh
Two Electron Energy	3564.27378787	Eh
Potential Energy	-3694.59539715	Eh
Kinetic Energy	1844.15895220	Eh
Virial Ratio	2.00340399
Dispersion correction	-0.020860263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.89327	-31.45231	2.44096
y	-13.57083	9.89836	-3.67247
z	-2.84547	5.12625	2.28078
μ [Debye]			12.61900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43644495	Eh
Final Single Point Energy	-1850.45730521
CPCM Dielectric	-0.05272172	Eh
Nuclear Repulsion	2903.24415396	Eh
Dispersion correction	-0.020860263	Eh

Report data

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