penoxsulam_CONF63_gas

Title:	penoxsulam_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429743
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_CONF63_gas
S	-1.512843	1.242369	-1.328107
F	-3.513083	-1.585095	-0.730577
F	-4.745056	-1.121056	0.948996
F	-4.426533	0.375155	-0.539356
F	2.191104	4.979747	1.523017
F	2.090283	3.782208	-0.308340
O	0.091552	2.262819	0.772515
O	-2.258083	0.312087	-2.126665
O	-1.692336	2.668011	-1.450588
O	0.251478	-4.163050	0.180958
O	4.596646	-1.271136	-1.211993
N	0.109728	0.991524	-1.647186
N	2.366227	-1.428576	-0.960302
N	0.186446	-1.261382	-0.863653
N	2.106132	-0.182469	-1.390985
N	3.688279	-3.228236	-0.414096
C	-1.666911	0.776523	0.408407
C	-2.628991	-0.107160	0.907959
C	-0.726240	1.335298	1.286435
C	-2.555794	-0.504024	2.238143
C	0.793633	-0.151274	-1.310914
C	-0.652597	0.910631	2.606711
C	-3.823893	-0.611835	0.115649
C	1.199458	-2.074913	-0.639879
C	-1.559056	-0.022694	3.066463
C	1.304540	-3.400970	-0.146812
C	3.582918	-2.022669	-0.849904
C	0.933338	3.023334	1.598769
C	2.572707	-3.904023	-0.055162
C	1.379798	4.204695	0.763270
C	-0.813159	-3.551403	0.892948
C	5.888285	-1.857448	-1.123542
H	0.664415	1.835345	-1.697409
H	-3.285743	-1.186437	2.644405
H	0.102896	1.298926	3.275808
H	-1.505619	-0.359802	4.092601
H	0.400859	3.401208	2.478345
H	1.802913	2.446339	1.934790
H	2.721451	-4.912144	0.311049
H	0.540277	4.804627	0.405111
H	-1.442123	-4.363156	1.250868
H	-1.401759	-2.891259	0.259445
H	-0.448508	-2.982965	1.753106
H	6.128010	-2.141841	-0.099011
H	5.969715	-2.740112	-1.757776
H	6.579493	-1.092966	-1.465406

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	C17	1.804503
S1	O9	1.442108
S1	N12	1.672564
S1	O8	1.434748
F2	C23	1.326626
F3	C23	1.342503
F4	C23	1.329043
F5	C30	1.355042
F6	C30	1.353378
O7	C19	1.339101
O7	C28	1.403454
O10	C26	1.340574
O10	C31	1.419329
O11	C32	1.421238
O11	C27	1.312842
N12	C21	1.373606
N12	H33	1.011056
N13	C24	1.371777
N13	C27	1.358481
N13	N15	1.343845
N14	C24	1.318371
N14	C21	1.342035
N15	C21	1.315309
N16	C29	1.352783
N16	C27	1.286243
C17	C18	1.398587
C17	C19	1.402863
C18	C23	1.519948
C18	C20	1.390053
C19	C22	1.388846
C20	H34	1.078685
C20	C25	1.382490
C22	H35	1.081311
C22	C25	1.379904
C24	C26	1.418656
C25	H36	1.081414
C26	C29	1.367373
C28	C30	1.514265
C28	H38	1.096355
C28	H37	1.095434
C29	H39	1.082840
C30	H40	1.092242
C31	H42	1.087918
C31	H43	1.093601
C31	H41	1.087495
C32	H46	1.085851
C32	H45	1.089945
C32	H44	1.089959

Total SCF energy

	Value	Units
Total Energy	-2165.58886089	Eh
Nuclear Repulsion	3915.38975894	Eh
Electronic Energy	-6080.97861983	Eh
One Electron Energy	-10771.17626728	Eh
Two Electron Energy	4690.19764745	Eh
Potential Energy	-4323.87037455	Eh
Kinetic Energy	2158.28151366	Eh
Virial Ratio	2.00338572
Dispersion correction	-0.028052708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.99859	-22.24593	1.75267
y	-14.05609	13.72109	-0.33499
z	12.21811	-9.48703	2.73108
μ [Debye]			8.29221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58886089	Eh
Final Single Point Energy	-2165.6169136
Nuclear Repulsion	3915.38975894	Eh
Dispersion correction	-0.028052708	Eh

Report data

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