flazasulfuron_CONF142_water

Title:	flazasulfuron_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428935
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_CONF142_water
S	-1.217017	-1.364418	-0.980458
F	-2.541802	-2.791722	2.050750
F	-4.542025	-2.019656	2.008444
F	-3.589885	-2.601555	0.177441
O	-2.148282	-1.490263	-2.078474
O	-0.727122	-2.537618	-0.284227
O	-0.772647	0.903600	-2.975609
O	3.498227	-0.781582	1.304788
O	4.929933	3.348045	-0.256998
N	0.143030	-0.576837	-1.482779
N	-1.435023	0.986189	0.144208
N	1.229834	1.390653	-2.070125
N	2.360559	0.270900	-0.376028
N	3.076082	2.372068	-1.172608
C	-1.910133	-0.231812	0.251815
C	-2.842706	-0.620660	1.210149
C	-3.264420	0.359686	2.099678
C	-3.378409	-2.016496	1.358275
C	-2.766161	1.645240	1.991384
C	0.117707	0.597120	-2.216618
C	-1.853373	1.917778	0.990525
C	2.264884	1.331919	-1.158480
C	3.367272	0.252754	0.492478
C	4.079085	2.337797	-0.305386
C	4.286614	1.282887	0.575760
C	2.542293	-1.838172	1.238453
C	4.727489	4.469338	-1.115064
H	0.958303	-0.663898	-0.848788
H	-3.978417	0.132438	2.878502
H	-3.082216	2.420470	2.673213
H	-1.439500	2.908883	0.863115
H	1.218288	2.222871	-2.645162
H	5.105873	1.269499	1.279260
H	1.539792	-1.488268	1.486053
H	2.539594	-2.319255	0.260384
H	2.852861	-2.562664	1.985783
H	4.804964	4.192227	-2.165745
H	5.521270	5.169679	-0.871032
H	3.763638	4.944351	-0.936229

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	1.811547
S1	N10	1.649951
S1	O6	1.449529
S1	O5	1.445244
F2	C18	1.334319
F3	C18	1.332941
F4	C18	1.334685
O7	C20	1.209433
O8	C26	1.426391
O8	C23	1.321684
O9	C27	1.426380
O9	C24	1.321698
N10	C20	1.384679
N10	H28	1.036433
N11	C21	1.326321
N11	C15	1.311806
N12	C22	1.380534
N12	C20	1.374038
N12	H32	1.011626
N13	C23	1.329700
N13	C22	1.321797
N14	C24	1.326372
N14	C22	1.319148
C15	C16	1.392587
C16	C18	1.502424
C16	C17	1.389310
C17	C19	1.382982
C17	H29	1.080741
C19	C21	1.381730
C19	H30	1.079705
C21	H31	1.081579
C23	C25	1.383221
C24	C25	1.390080
C25	H33	1.079943
C26	H34	1.090297
C26	H35	1.089985
C26	H36	1.086206
C27	H37	1.089368
C27	H39	1.089325
C27	H38	1.086332

Solvation input


CPCM Dielectric	-0.05300765Eh
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	-1850.43599302	Eh
Nuclear Repulsion	2914.57586244	Eh
Electronic Energy	-4765.01185546	Eh
One Electron Energy	-8340.51773679	Eh
Two Electron Energy	3575.50588133	Eh
Potential Energy	-3694.58544799	Eh
Kinetic Energy	1844.14945497	Eh
Virial Ratio	2.00340891
Dispersion correction	-0.021140730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.72220	-26.92313	1.79907
y	22.16730	-18.66486	3.50244
z	0.14713	3.07311	3.22023
μ [Debye]			12.92915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43599302	Eh
Final Single Point Energy	-1850.45713375
CPCM Dielectric	-0.05300765	Eh
Nuclear Repulsion	2914.57586244	Eh
Dispersion correction	-0.021140730	Eh

Report data

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