penoxsulam_CONF86_gas

Title:	penoxsulam_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429730
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_CONF86_gas
S	-1.279784	1.231749	-1.121452
F	-4.564287	-1.369030	0.805379
F	-4.181951	0.016991	-0.772716
F	-2.958661	-1.761242	-0.538957
F	1.935197	5.336253	1.789362
F	1.943077	3.950061	0.094328
O	-0.269048	2.702595	1.059056
O	-1.789022	0.151629	-1.921322
O	-1.528200	2.612614	-1.452205
O	0.653077	-3.922055	1.097601
O	4.412910	-1.783091	-2.138694
N	0.375686	1.074876	-1.079326
N	2.430315	-1.613257	-1.087135
N	0.497892	-1.121419	-0.189645
N	2.168343	-0.368123	-1.517650
N	3.646246	-3.553086	-0.885428
C	-1.734355	0.952357	0.597663
C	-2.669056	0.005272	1.030026
C	-1.061879	1.740759	1.544165
C	-2.840458	-0.199451	2.394136
C	1.009507	-0.136092	-0.944657
C	-1.227157	1.504725	2.902752
C	-3.582389	-0.780546	0.104339
C	1.407904	-2.068053	-0.292817
C	-2.106993	0.525292	3.315141
C	1.533154	-3.373566	0.248820
C	3.527523	-2.365830	-1.364094
C	0.510142	3.499721	1.908464
C	2.666881	-4.054560	-0.097530
C	1.151508	4.543313	1.019455
C	-0.728821	-3.665756	0.897437
C	5.565286	-2.544343	-2.472799
H	0.917993	1.896667	-1.301105
H	-3.555765	-0.922844	2.751972
H	-0.683311	2.078711	3.640125
H	-2.240622	0.338297	4.371755
H	-0.100128	4.011695	2.661132
H	1.282189	2.915242	2.423619
H	2.824661	-5.056093	0.282393
H	0.416891	5.160774	0.497692
H	-0.998498	-2.651344	1.186205
H	-1.259355	-4.375663	1.528359
H	-1.025177	-3.826777	-0.141091
H	6.162343	-1.902795	-3.114008
H	6.135904	-2.815139	-1.584472
H	5.299159	-3.456240	-3.007446

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	O8	1.437280
S1	N12	1.663420
S1	O9	1.441491
S1	C17	1.800014
F2	C23	1.342347
F3	C23	1.328445
F4	C23	1.328394
F5	C30	1.354872
F6	C30	1.354396
O7	C19	1.337550
O7	C28	1.401442
O10	C26	1.340076
O10	C31	1.419647
O11	C32	1.420951
O11	C27	1.312821
N12	C21	1.373429
N12	H33	1.009269
N13	N15	1.343254
N13	C27	1.359021
N13	C24	1.372263
N14	C21	1.342633
N14	C24	1.317149
N15	C21	1.313415
N16	C29	1.353298
N16	C27	1.285610
C17	C19	1.403449
C17	C18	1.399133
C18	C20	1.389995
C18	C23	1.519402
C19	C22	1.388808
C20	H34	1.078429
C20	C25	1.382560
C22	H35	1.081179
C22	C25	1.379661
C24	C26	1.418951
C25	H36	1.081322
C26	C29	1.367131
C28	H38	1.096840
C28	C30	1.513530
C28	H37	1.095927
C29	H39	1.082730
C30	H40	1.092317
C31	H41	1.088643
C31	H42	1.087886
C31	H43	1.091923
C32	H44	1.085914
C32	H45	1.089982
C32	H46	1.090058

Total SCF energy

	Value	Units
Total Energy	-2165.58945353	Eh
Nuclear Repulsion	3874.90008872	Eh
Electronic Energy	-6040.48954224	Eh
One Electron Energy	-10690.80518115	Eh
Two Electron Energy	4650.31563890	Eh
Potential Energy	-4323.88546248	Eh
Kinetic Energy	2158.29600895	Eh
Virial Ratio	2.00337926
Dispersion correction	-0.026751191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.86395	-18.74023	1.12373
y	-13.66839	13.53046	-0.13793
z	8.07234	-5.92272	2.14963
μ [Debye]			6.17541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58945353	Eh
Final Single Point Energy	-2165.61620472
Nuclear Repulsion	3874.90008872	Eh
Dispersion correction	-0.026751191	Eh

Report data

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