pyroxsulam_CONF43_gas

Title:	pyroxsulam_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429194
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_gas
S	1.896911	1.326434	-1.059501
F	2.074990	-2.065482	-0.386697
F	4.004117	-1.063113	-0.392206
F	3.494728	-2.431529	1.163248
O	0.997204	2.957992	1.127464
O	2.639182	2.553935	-1.192250
O	2.179815	0.179426	-1.873342
O	-1.454139	-2.968626	-0.732856
O	-5.727508	-1.170439	0.173090
N	0.300723	1.745524	-1.307933
N	-1.879408	-0.769856	-0.682418
N	-0.620373	-0.403809	-0.985874
N	-1.967998	1.411318	-0.768260
N	1.429948	1.619863	2.903953
N	-3.988784	0.228303	-0.264668
C	1.925894	0.854102	0.678119
C	2.410728	-0.345881	1.192630
C	1.453638	1.811882	1.604707
C	-0.750093	0.900819	-1.023721
C	-2.693786	0.335183	-0.556935
C	2.383534	-0.531781	2.572789
C	2.993538	-1.478211	0.361295
C	-2.351647	-2.030498	-0.553568
C	1.885160	0.472467	3.374136
C	-3.682324	-2.166729	-0.261156
C	-4.450833	-0.982695	-0.121987
C	0.475342	3.914004	2.039404
C	-1.873278	-4.318205	-0.666858
C	-6.547196	-0.020964	0.322368
H	0.098045	2.726146	-1.174328
H	2.749058	-1.437894	3.027356
H	1.853482	0.348536	4.450141
H	-4.148699	-3.131559	-0.140006
H	1.227946	4.235338	2.758428
H	-0.385155	3.521615	2.581062
H	0.168658	4.758550	1.428658
H	-0.987992	-4.915994	-0.860913
H	-2.628127	-4.538840	-1.424589
H	-2.266390	-4.568049	0.320974
H	-6.585988	0.567440	-0.594487
H	-6.194602	0.622079	1.129000
H	-7.538848	-0.396863	0.559731

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	1.800906
S1	O6	1.440607
S1	N10	1.668883
S1	O7	1.434573
F2	C22	1.322161
F3	C22	1.327155
F4	C22	1.342809
O5	C27	1.420540
O5	C18	1.322748
O8	C28	1.414707
O8	C23	1.310629
O9	C26	1.323713
O9	C29	1.419671
N10	H30	1.010222
N10	C19	1.377867
N11	N12	1.345825
N11	C20	1.378430
N11	C23	1.352343
N12	C19	1.311607
N13	C19	1.345051
N13	C20	1.315102
N14	C18	1.313572
N14	C24	1.320912
N15	C20	1.331865
N15	C26	1.303980
C16	C18	1.413836
C16	C17	1.392747
C17	C21	1.392888
C17	C22	1.520841
C21	H31	1.077627
C21	C24	1.378059
C23	C25	1.369221
C24	H32	1.083582
C25	H33	1.078462
C25	C26	1.418418
C27	H36	1.086427
C27	H34	1.089341
C27	H35	1.089870
C28	H37	1.085698
C28	H38	1.092077
C28	H39	1.092141
C29	H41	1.090175
C29	H42	1.086745
C29	H40	1.090113

Total SCF energy

	Value	Units
Total Energy	-1943.81697197	Eh
Nuclear Repulsion	3303.18393601	Eh
Electronic Energy	-5247.00090798	Eh
One Electron Energy	-9241.79529409	Eh
Two Electron Energy	3994.79438611	Eh
Potential Energy	-3881.07523171	Eh
Kinetic Energy	1937.25825975	Eh
Virial Ratio	2.00338556
Dispersion correction	-0.021859625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.00738	29.72662	-2.28076
y	3.73822	-5.07822	-1.34000
z	10.12322	-8.12261	2.00061
μ [Debye]			8.43016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.81697197	Eh
Final Single Point Energy	-1943.83883159
Nuclear Repulsion	3303.18393601	Eh
Dispersion correction	-0.021859625	Eh

Report data

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