pyroxsulam_CONF43_water

Title:	pyroxsulam_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429163
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pyroxsulam_CONF43_water
S	1.817141	1.427498	-1.097142
F	2.618867	-2.017688	-0.849140
F	4.202123	-0.531476	-0.835353
F	4.192793	-2.114994	0.592474
O	0.960215	2.744614	1.298661
O	2.591500	2.645606	-1.216947
O	2.008829	0.346168	-2.036931
O	-1.420135	-2.748644	-0.086066
O	-5.827081	-1.060848	-0.086542
N	0.235180	1.894453	-1.236887
N	-1.918647	-0.609708	-0.524301
N	-0.644328	-0.228783	-0.721914
N	-2.063840	1.529775	-0.941696
N	1.368887	1.128941	2.852233
N	-4.082459	0.339461	-0.523173
C	1.985658	0.787900	0.561209
C	2.606079	-0.415105	0.895712
C	1.431562	1.551517	1.608037
C	-0.819872	1.045232	-0.961256
C	-2.766148	0.451612	-0.661027
C	2.550330	-0.839131	2.214972
C	3.399276	-1.270829	-0.070205
C	-2.364540	-1.850889	-0.204706
C	1.897118	-0.048729	3.139979
C	-3.714637	-1.999298	-0.049313
C	-4.528463	-0.857500	-0.232014
C	0.263337	3.501268	2.287050
C	-1.797028	-4.074606	0.288130
C	-6.716590	0.037774	-0.270435
H	0.054842	2.877884	-1.063748
H	3.001346	-1.763071	2.540894
H	1.815847	-0.376893	4.168136
H	-4.156595	-2.951436	0.202194
H	0.912661	3.766616	3.119814
H	-0.607436	2.962477	2.658568
H	-0.061716	4.405409	1.781253
H	-0.873849	-4.642830	0.341139
H	-2.455269	-4.519287	-0.458380
H	-2.283671	-4.079226	1.263681
H	-6.654912	0.438603	-1.281855
H	-6.524404	0.835522	0.446398
H	-7.713213	-0.361267	-0.104005

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	C16	1.785388
S1	O6	1.448369
S1	N10	1.655348
S1	O7	1.445414
F2	C22	1.331757
F3	C22	1.332913
F4	C22	1.334701
O5	C27	1.426561
O5	C18	1.319607
O8	C23	1.308411
O8	C28	1.428372
O9	C26	1.322468
O9	C29	1.425487
N10	H30	1.014710
N10	C19	1.382130
N11	N12	1.344635
N11	C20	1.365047
N11	C23	1.357016
N12	C19	1.308134
N13	C19	1.335148
N13	C20	1.316984
N14	C18	1.315493
N14	C24	1.322396
N15	C20	1.328253
N15	C26	1.310118
C16	C18	1.409249
C16	C17	1.394287
C17	C21	1.386850
C17	C22	1.514735
C21	H31	1.078567
C21	C24	1.380963
C23	C25	1.367090
C24	H32	1.082314
C25	H33	1.079421
C25	C26	1.414000
C27	H36	1.085800
C27	H34	1.088819
C27	H35	1.089297
C28	H37	1.085333
C28	H39	1.090203
C28	H38	1.090092
C29	H41	1.089581
C29	H42	1.086366
C29	H40	1.089697

Solvation input


CPCM Dielectric	-0.05842631Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1943.85223298	Eh
Nuclear Repulsion	3304.83883029	Eh
Electronic Energy	-5248.69106327	Eh
One Electron Energy	-9246.20081239	Eh
Two Electron Energy	3997.50974913	Eh
Potential Energy	-3881.10946649	Eh
Kinetic Energy	1937.25723350	Eh
Virial Ratio	2.00340430
Dispersion correction	-0.022043222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.55627	31.33791	-3.21836
y	1.27576	-3.61462	-2.33887
z	13.53672	-9.77862	3.75811
μ [Debye]			13.91074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85223298	Eh
Final Single Point Energy	-1943.8742762
CPCM Dielectric	-0.05842631	Eh
Nuclear Repulsion	3304.83883029	Eh
Dispersion correction	-0.022043222	Eh

Report data

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