penoxsulam_CONF117_gas

Title:	penoxsulam_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429775
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_CONF117_gas
S	-1.709971	1.298592	-1.184587
F	-4.191049	-1.365782	1.657637
F	-4.334767	0.166787	0.176416
F	-3.304761	-1.696128	-0.253024
F	3.093671	4.449850	0.485665
F	2.078957	3.463858	-1.184886
O	0.204102	2.446969	0.586129
O	-2.571239	0.338822	-1.813237
O	-1.941200	2.716503	-1.296257
O	0.102464	-4.272820	-0.573317
O	4.087530	-0.734890	0.321538
N	-0.153216	1.043494	-1.793425
N	2.044267	-1.194077	-0.501472
N	0.010923	-1.282093	-1.304360
N	1.765385	0.071430	-0.851996
N	3.289328	-2.893785	0.411856
C	-1.490023	0.835083	0.549044
C	-2.237672	-0.151274	1.204391
C	-0.413064	1.439656	1.217559
C	-1.840888	-0.575572	2.465448
C	0.545696	-0.054490	-1.335994
C	-0.018550	0.985399	2.470368
C	-3.519435	-0.761425	0.664133
C	0.968279	-2.004544	-0.761779
C	-0.727229	-0.029945	3.076565
C	1.083426	-3.376809	-0.420899
C	3.174173	-1.654052	0.096222
C	1.470674	2.878763	1.020372
C	2.272499	-3.747917	0.145351
C	1.901686	3.966166	0.062196
C	-0.780193	-4.147862	-1.682178
C	5.285725	-1.170265	0.950339
H	0.395789	1.893310	-1.820567
H	-2.401274	-1.335574	2.986249
H	0.831861	1.417874	2.977993
H	-0.422128	-0.388566	4.049863
H	1.425257	3.311514	2.025821
H	2.195979	2.057760	1.008878
H	2.429412	-4.780735	0.429354
H	1.183566	4.786910	-0.000210
H	-1.466161	-3.310791	-1.568425
H	-1.343414	-5.077337	-1.717355
H	-0.233452	-4.031525	-2.620904
H	5.802757	-1.917418	0.348567
H	5.904373	-0.282895	1.046482
H	5.087767	-1.593130	1.935433

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	1.807953
S1	O9	1.440975
S1	N12	1.690930
S1	O8	1.434623
F2	C23	1.342893
F3	C23	1.328236
F4	C23	1.327001
F5	C30	1.354291
F6	C30	1.356080
O7	C19	1.339506
O7	C28	1.406847
O10	C31	1.422769
O10	C26	1.337293
O11	C32	1.421483
O11	C27	1.315237
N12	H33	1.012092
N12	C21	1.379598
N13	C27	1.358493
N13	C24	1.371994
N13	N15	1.342442
N14	C24	1.316381
N14	C21	1.339400
N15	C21	1.318238
N16	C27	1.284455
N16	C29	1.354440
C17	C19	1.404372
C17	C18	1.400485
C18	C20	1.388428
C18	C23	1.518907
C19	C22	1.389792
C20	H34	1.078364
C20	C25	1.382537
C22	C25	1.378631
C22	H35	1.080702
C24	C26	1.418650
C25	H36	1.081205
C26	C29	1.368304
C28	H38	1.095557
C28	H37	1.095566
C28	C30	1.512057
C29	H39	1.082586
C30	H40	1.092342
C31	H43	1.092550
C31	H41	1.088200
C31	H42	1.087373
C32	H45	1.085999
C32	H46	1.090143
C32	H44	1.089812

Total SCF energy

	Value	Units
Total Energy	-2165.58827672	Eh
Nuclear Repulsion	3995.15251991	Eh
Electronic Energy	-6160.74079663	Eh
One Electron Energy	-10930.90441592	Eh
Two Electron Energy	4770.16361929	Eh
Potential Energy	-4323.88916385	Eh
Kinetic Energy	2158.30088713	Eh
Virial Ratio	2.00337645
Dispersion correction	-0.029177631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.41186	-22.07401	2.33785
y	-13.11713	12.60539	-0.51174
z	7.60792	-5.45099	2.15693
μ [Debye]			8.18906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58827672	Eh
Final Single Point Energy	-2165.61745435
Nuclear Repulsion	3995.15251991	Eh
Dispersion correction	-0.029177631	Eh

Report data

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