pyroxsulam_CONF48_octanol

Title:	pyroxsulam_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429175
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_CONF48_octanol
S	1.823837	1.656910	0.855183
F	3.680904	-2.482552	-0.096812
F	3.994195	-0.683966	1.001692
F	2.173777	-1.836495	1.269077
O	1.045073	2.553750	-1.736185
O	2.049670	0.810597	2.001527
O	2.598231	2.867046	0.686365
O	-1.339025	-2.641717	0.829425
O	-5.706200	-1.114459	-0.115475
N	0.237478	2.143824	0.913940
N	-1.879606	-0.479470	0.663659
N	-0.629536	-0.039563	0.893121
N	-2.045886	1.691253	0.521763
N	1.337839	0.669932	-2.972002
N	-4.023169	0.387611	0.183274
C	1.925571	0.686141	-0.644911
C	2.407919	-0.619238	-0.748684
C	1.435758	1.296373	-1.820083
C	-0.808898	1.253851	0.790220
C	-2.733267	0.567307	0.442142
C	2.317153	-1.257192	-1.978484
C	3.059851	-1.398222	0.378657
C	-2.288904	-1.770847	0.612862
C	1.755803	-0.580689	-3.043823
C	-3.612922	-1.987188	0.341925
C	-4.436540	-0.854176	0.138529
C	0.388427	3.151695	-2.852845
C	-1.667999	-4.029296	0.773289
C	-6.592547	-0.022259	-0.342317
H	0.055954	3.087787	0.590158
H	2.667812	-2.265965	-2.128845
H	1.652446	-1.072635	-4.003288
H	-4.027247	-2.982327	0.280769
H	-0.507050	2.596877	-3.132883
H	1.051574	3.230413	-3.713766
H	0.106521	4.147861	-2.522875
H	-2.034267	-4.304480	-0.216534
H	-2.408663	-4.288700	1.530393
H	-0.743776	-4.562043	0.976725
H	-6.287002	0.572154	-1.203673
H	-6.665627	0.624557	0.532364
H	-7.563558	-0.468853	-0.540387

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	1.789699
S1	O6	1.442689
S1	N10	1.660443
S1	O7	1.446587
F2	C22	1.336993
F3	C22	1.330914
F4	C22	1.330435
O5	C27	1.426763
O5	C18	1.319345
O8	C23	1.306746
O8	C28	1.427148
O9	C26	1.320720
O9	C29	1.424770
N10	H30	1.014323
N10	C19	1.379225
N11	C20	1.368776
N11	N12	1.344933
N11	C23	1.355640
N12	C19	1.309839
N13	C20	1.319881
N13	C19	1.339227
N14	C24	1.320570
N14	C18	1.314889
N15	C20	1.327837
N15	C26	1.309547
C16	C18	1.411853
C16	C17	1.395508
C17	C22	1.517475
C17	C21	1.388392
C21	C24	1.381201
C21	H31	1.078514
C23	C25	1.368661
C24	H32	1.083174
C25	H33	1.079679
C25	C26	1.415427
C27	H35	1.089562
C27	H36	1.086599
C27	H34	1.090011
C28	H38	1.090449
C28	H39	1.085999
C28	H37	1.090701
C29	H40	1.090238
C29	H42	1.086987
C29	H41	1.090311

Solvation input


CPCM Dielectric	-0.04878723Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1943.85098320	Eh
Nuclear Repulsion	3327.17718099	Eh
Electronic Energy	-5271.02816419	Eh
One Electron Energy	-9290.69199098	Eh
Two Electron Energy	4019.66382680	Eh
Potential Energy	-3881.06090518	Eh
Kinetic Energy	1937.20992198	Eh
Virial Ratio	2.00342816
Dispersion correction	-0.022572216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.29544	29.29660	-2.99884
y	-0.38791	-2.47139	-2.85930
z	-14.48748	11.49441	-2.99307
μ [Debye]			12.99233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.8509832	Eh
Final Single Point Energy	-1943.87355541
CPCM Dielectric	-0.04878723	Eh
Nuclear Repulsion	3327.17718099	Eh
Dispersion correction	-0.022572216	Eh

Report data

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