penoxsulam_CONF81_gas

Title:	penoxsulam_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429732
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H14F5N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
penoxsulam_CONF81_gas
S	-1.753884	1.247017	1.595393
F	-4.578488	0.285720	0.656726
F	-4.774395	-1.025051	-1.013758
F	-3.515468	-1.607776	0.605849
F	2.254493	1.355500	-1.686378
F	3.236214	3.307484	-1.520417
O	-0.027675	2.487571	-0.317208
O	-2.019356	2.642195	1.849926
O	-2.474304	0.200829	2.261515
O	0.268900	-3.699719	-0.291134
O	4.472953	-0.428690	0.548595
N	-0.132878	1.047897	2.000278
N	2.287682	-0.933896	0.722419
N	0.120685	-1.092549	0.986505
N	1.938326	0.216743	1.320302
N	3.704930	-2.431557	-0.287305
C	-1.795756	0.960764	-0.187613
C	-2.735636	0.127859	-0.812007
C	-0.839069	1.633239	-0.967849
C	-2.657880	-0.066948	-2.183801
C	0.636788	0.054380	1.449830
C	-0.763827	1.399014	-2.335577
C	-3.895687	-0.560308	-0.108773
C	1.181948	-1.710220	0.520119
C	-1.670776	0.548821	-2.928771
C	1.367910	-2.961496	-0.122557
C	3.525808	-1.306927	0.301761
C	0.980769	3.223820	-0.966011
C	2.647760	-3.259674	-0.498715
C	2.312629	2.493805	-0.947441
C	0.411796	-4.943682	-0.930597
C	5.785034	-0.775020	0.128269
H	0.347053	1.922689	2.157497
H	-3.369329	-0.702317	-2.685901
H	-0.005706	1.862376	-2.947545
H	-1.613024	0.368457	-3.993388
H	0.711643	3.512739	-1.986129
H	1.088738	4.145467	-0.391843
H	2.890241	-4.187995	-0.998344
H	2.640379	2.225372	0.057036
H	0.791379	-4.837583	-1.951765
H	-0.580071	-5.385851	-0.969366
H	1.075204	-5.614689	-0.376244
H	5.832248	-0.918334	-0.951143
H	6.415223	0.061007	0.416855
H	6.132034	-1.685175	0.617383

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	N12	1.682629
S1	O8	1.442839
S1	C17	1.806323
S1	O9	1.434306
F2	C23	1.329650
F3	C23	1.344289
F4	C23	1.323798
F5	C30	1.358361
F6	C30	1.357713
O7	C19	1.345948
O7	C28	1.407113
O10	C31	1.405979
O10	C26	1.334621
O11	C32	1.420625
O11	C27	1.315033
N12	C21	1.372026
N12	H33	1.010105
N13	C27	1.359802
N13	C24	1.366108
N13	N15	1.342938
N14	C21	1.340328
N14	C24	1.313512
N15	C21	1.318006
N16	C27	1.282137
N16	C29	1.359441
C17	C19	1.405788
C17	C18	1.402488
C18	C23	1.521128
C18	C20	1.387737
C19	C22	1.389677
C20	H34	1.077941
C20	C25	1.381494
C22	H35	1.078868
C22	C25	1.377412
C24	C26	1.418910
C25	H36	1.081331
C26	C29	1.366902
C28	H38	1.091219
C28	H37	1.093866
C28	C30	1.518920
C29	H39	1.081761
C30	H40	1.090161
C31	H42	1.086654
C31	H41	1.094589
C31	H43	1.094380
C32	H45	1.085984
C32	H46	1.089965
C32	H44	1.089907

Total SCF energy

	Value	Units
Total Energy	-2165.58855137	Eh
Nuclear Repulsion	3981.31244149	Eh
Electronic Energy	-6146.90099286	Eh
One Electron Energy	-10903.79144914	Eh
Two Electron Energy	4756.89045628	Eh
Potential Energy	-4323.88153245	Eh
Kinetic Energy	2158.29298108	Eh
Virial Ratio	2.00338025
Dispersion correction	-0.028210499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.00398	-25.47656	2.52742
y	-10.62120	10.01654	-0.60466
z	-10.08867	7.85665	-2.23201
μ [Debye]			8.70741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58855137	Eh
Final Single Point Energy	-2165.61676187
Nuclear Repulsion	3981.31244149	Eh
Dispersion correction	-0.028210499	Eh

Report data

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