penoxsulam_CONF74_gas

Title:	penoxsulam_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429736
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_CONF74_gas
S	-0.752733	0.903130	1.666695
F	-4.624701	-1.295131	0.405189
F	-2.725842	-1.889674	1.165912
F	-3.759806	-0.177695	2.007395
F	1.794976	4.174126	0.345911
F	0.671982	5.984091	-0.171318
O	-0.208435	2.591191	-0.537141
O	-0.817242	2.233786	2.225797
O	-1.100937	-0.258128	2.436613
O	0.010909	-3.754890	-1.901313
O	4.839406	-1.966851	-0.266371
N	0.821216	0.714716	1.176747
N	2.599364	-1.759358	-0.287647
N	0.478641	-1.253336	-0.119212
N	2.579429	-0.644252	0.459888
N	3.571712	-3.520579	-1.396042
C	-1.697565	0.908831	0.130533
C	-2.816979	0.107498	-0.129112
C	-1.277019	1.832943	-0.832615
C	-3.445243	0.212824	-1.364291
C	1.290977	-0.397333	0.518693
C	-1.915927	1.922032	-2.061598
C	-3.463296	-0.822660	0.883529
C	1.322716	-2.130454	-0.628427
C	-2.991892	1.101625	-2.323352
C	1.175939	-3.294102	-1.427888
C	3.695062	-2.460766	-0.679239
C	-0.168170	3.944397	-0.926196
C	2.337904	-3.935979	-1.761045
C	0.547197	4.682931	0.186519
C	-1.177757	-3.516099	-1.164909
C	6.011662	-2.679073	-0.635448
H	1.403651	1.539479	1.198160
H	-4.308520	-0.393309	-1.588364
H	-1.563477	2.618230	-2.811661
H	-3.491913	1.156323	-3.280539
H	0.375211	4.069788	-1.869188
H	-1.172806	4.362690	-1.044118
H	2.294934	-4.830521	-2.369539
H	0.022837	4.618449	1.140934
H	-1.492452	-2.475839	-1.230226
H	-1.067546	-3.784803	-0.112960
H	-1.937695	-4.152267	-1.613136
H	6.125709	-2.726218	-1.718519
H	6.838281	-2.124455	-0.201405
H	6.001110	-3.695219	-0.241044

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	1.444784
S1	C17	1.803478
S1	O9	1.436155
S1	N12	1.659176
F2	C23	1.341976
F3	C23	1.327440
F4	C23	1.329275
F5	C30	1.356923
F6	C30	1.355225
O7	C28	1.408599
O7	C19	1.343174
O10	C26	1.339310
O10	C31	1.418534
O11	C27	1.312987
O11	C32	1.420444
N12	C21	1.374905
N12	H33	1.009912
N13	N15	1.342634
N13	C27	1.358629
N13	C24	1.372470
N14	C21	1.341474
N14	C24	1.319507
N15	C21	1.313216
N16	C27	1.285389
N16	C29	1.352060
C17	C19	1.399463
C17	C18	1.400942
C18	C20	1.389776
C18	C23	1.519329
C19	C22	1.387998
C20	C25	1.383941
C20	H34	1.078357
C22	H35	1.082362
C22	C25	1.378145
C24	C26	1.419422
C25	H36	1.081305
C26	C29	1.368635
C28	H38	1.094609
C28	C30	1.515030
C28	H37	1.095545
C29	H39	1.082736
C30	H40	1.090880
C31	H42	1.091304
C31	H43	1.087715
C31	H41	1.088779
C32	H46	1.090054
C32	H45	1.085953
C32	H44	1.090079

Total SCF energy

	Value	Units
Total Energy	-2165.58942724	Eh
Nuclear Repulsion	3878.70451427	Eh
Electronic Energy	-6044.29394151	Eh
One Electron Energy	-10698.25501869	Eh
Two Electron Energy	4653.96107718	Eh
Potential Energy	-4323.87669743	Eh
Kinetic Energy	2158.28727019	Eh
Virial Ratio	2.00338331
Dispersion correction	-0.027282146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.13214	-15.90433	0.22780
y	-11.63572	11.70837	0.07264
z	-18.10892	15.63924	-2.46968
μ [Debye]			6.30677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58942724	Eh
Final Single Point Energy	-2165.61670939
Nuclear Repulsion	3878.70451427	Eh
Dispersion correction	-0.027282146	Eh

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