penoxsulam_CONF120_gas

Title:	penoxsulam_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429774
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_CONF120_gas
S	-1.730128	1.208459	-1.136524
F	-4.319842	-1.150203	1.844088
F	-4.348383	0.213679	0.205369
F	-3.397422	-1.730550	0.009300
F	3.074372	4.437153	0.471512
F	2.061592	3.418454	-1.181125
O	0.187213	2.431763	0.599196
O	-2.550514	0.191124	-1.729133
O	-2.001412	2.613393	-1.306353
O	0.185347	-4.355527	-0.567284
O	4.179857	-0.786271	0.143951
N	-0.170388	0.977297	-1.727981
N	2.093434	-1.253591	-0.551898
N	0.020722	-1.349072	-1.244564
N	1.787222	0.013445	-0.872579
N	3.410536	-2.956445	0.245674
C	-1.519477	0.832253	0.620773
C	-2.296948	-0.093080	1.326265
C	-0.443863	1.458728	1.270699
C	-1.921646	-0.457373	2.612486
C	0.545604	-0.118314	-1.294202
C	-0.068261	1.063358	2.548844
C	-3.592686	-0.692605	0.813619
C	1.011708	-2.070427	-0.763899
C	-0.800845	0.095058	3.202427
C	1.160601	-3.447354	-0.456363
C	3.263189	-1.711886	-0.036927
C	1.446753	2.881811	1.034129
C	2.386681	-3.815716	0.027389
C	1.882459	3.947582	0.054210
C	-0.800259	-4.198153	-1.580752
C	5.425501	-1.219849	0.672177
H	0.369959	1.831800	-1.765192
H	-2.506683	-1.172252	3.169246
H	0.783722	1.508070	3.042902
H	-0.510738	-0.215105	4.196634
H	1.389836	3.339884	2.027969
H	2.176508	2.064319	1.051248
H	2.571242	-4.852503	0.278793
H	1.165963	4.768626	-0.026979
H	-0.347369	-4.045525	-2.562766
H	-1.476398	-3.370786	-1.373611
H	-1.360202	-5.129936	-1.593341
H	5.906861	-1.943243	0.013988
H	6.038138	-0.326132	0.746937
H	5.305292	-1.671113	1.657208

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	O9	1.440929
S1	N12	1.684056
S1	O8	1.434987
S1	C17	1.809419
F2	C23	1.341648
F3	C23	1.327553
F4	C23	1.327549
F5	C30	1.354429
F6	C30	1.355772
O7	C19	1.340138
O7	C28	1.406468
O10	C31	1.422429
O10	C26	1.337237
O11	C32	1.420789
O11	C27	1.315203
N12	H33	1.011699
N12	C21	1.378830
N13	C27	1.357776
N13	C24	1.371968
N13	N15	1.342379
N14	C24	1.316604
N14	C21	1.338929
N15	C21	1.317855
N16	C29	1.354354
N16	C27	1.284718
C17	C18	1.399436
C17	C19	1.404215
C18	C20	1.388498
C18	C23	1.516962
C19	C22	1.389622
C20	H34	1.078565
C20	C25	1.381812
C22	C25	1.378933
C22	H35	1.080619
C24	C26	1.418688
C25	H36	1.081115
C26	C29	1.368568
C28	H38	1.095960
C28	H37	1.095805
C28	C30	1.511935
C29	H39	1.082679
C30	H40	1.092736
C31	H41	1.092134
C31	H42	1.088397
C31	H43	1.087159
C32	H45	1.086114
C32	H46	1.090126
C32	H44	1.090055

Total SCF energy

	Value	Units
Total Energy	-2165.58915389	Eh
Nuclear Repulsion	3970.09998452	Eh
Electronic Energy	-6135.68913842	Eh
One Electron Energy	-10880.83618694	Eh
Two Electron Energy	4745.14704852	Eh
Potential Energy	-4323.90096308	Eh
Kinetic Energy	2158.31180919	Eh
Virial Ratio	2.00337178
Dispersion correction	-0.028367578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.79622	-22.49567	2.30055
y	-13.06538	12.68594	-0.37944
z	6.76762	-4.63553	2.13209
μ [Debye]			8.03075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58915389	Eh
Final Single Point Energy	-2165.61752147
Nuclear Repulsion	3970.09998452	Eh
Dispersion correction	-0.028367578	Eh

Report data

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