sulfosulfuron_CONF228_octanol

Title:	sulfosulfuron_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425767
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N6O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
sulfosulfuron_CONF228_octanol
S	-0.874371	1.010748	2.417447
S	-1.042280	-1.718892	0.005923
O	0.418714	0.550007	1.924279
O	-1.043889	2.419584	2.744859
O	-1.646552	-2.635595	-0.934855
O	-0.616114	-2.202698	1.301193
O	-0.733064	-0.076792	-2.405022
O	4.250213	-1.246924	1.209219
O	5.835178	1.642569	-2.059648
N	-3.274591	-0.125569	-0.499723
N	-3.126214	1.472545	1.057578
N	0.320753	-1.056073	-0.651944
N	1.472671	0.321958	-2.115264
N	2.849740	-0.472998	-0.420251
N	3.649979	0.982493	-2.092312
C	-2.133828	-0.374603	0.235407
C	-2.095355	0.644097	1.171129
C	-3.846652	1.007255	0.046078
C	-1.365934	0.022085	3.823249
C	-3.836354	-0.758061	-1.574050
C	-5.042313	1.514877	-0.486067
C	-2.707058	0.434499	4.393365
C	-4.990705	-0.269408	-2.091836
C	-5.610963	0.876440	-1.545927
C	0.281861	-0.265949	-1.767338
C	2.709279	0.268037	-1.505348
C	4.057926	-0.509187	0.133436
C	4.848452	0.945461	-1.526581
C	5.127544	0.200517	-0.386541
C	3.152317	-1.982427	1.749574
C	5.575772	2.426050	-3.221085
H	-1.352208	-1.017579	3.495788
H	-0.557420	0.157255	4.547466
H	-3.339474	-1.627340	-1.965976
H	-5.471440	2.398998	-0.036226
H	-2.707529	1.473492	4.717245
H	-2.917524	-0.184808	5.264584
H	-3.520794	0.287108	3.684256
H	-5.428081	-0.778886	-2.937899
H	-6.531874	1.244221	-1.976500
H	1.428316	0.905270	-2.941659
H	6.109729	0.176714	0.062722
H	3.557852	-2.535228	2.593034
H	2.743340	-2.688686	1.026054
H	2.364053	-1.319914	2.106149
H	4.814981	3.184810	-3.035979
H	5.269275	1.807742	-4.065171
H	6.516472	2.915714	-3.460061
H	1.205398	-1.097307	-0.119018

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	C19	1.787559
S1	C17	1.782847
S1	O3	1.458618
S1	O4	1.456281
S2	C16	1.746784
S2	N12	1.652264
S2	O6	1.446862
S2	O5	1.445874
O7	C25	1.213464
O8	C30	1.427699
O8	C27	1.318537
O9	C31	1.424805
O9	C28	1.320511
N10	C18	1.381464
N10	C16	1.379773
N10	C20	1.367407
N11	C17	1.327362
N11	C18	1.326144
N12	C25	1.367447
N12	H49	1.033589
N13	C26	1.379893
N13	C25	1.372849
N13	H41	1.012496
N14	C27	1.329508
N14	C26	1.321476
N15	C28	1.325806
N15	C26	1.319049
C16	C17	1.383765
C18	C21	1.403732
C19	C22	1.514507
C19	H33	1.093826
C19	H32	1.090101
C20	C23	1.356249
C20	H34	1.075240
C21	C24	1.361715
C21	H35	1.080822
C22	H37	1.089431
C22	H38	1.089370
C22	H36	1.088304
C23	C24	1.412694
C23	H39	1.080133
C24	H40	1.081080
C27	C29	1.384969
C28	C29	1.390153
C29	H42	1.080320
C30	H44	1.090663
C30	H45	1.089692
C30	H43	1.086956
C31	H46	1.090314
C31	H47	1.090287
C31	H48	1.087105

Solvation input


CPCM Dielectric	-0.04832143Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2272.21915234	Eh
Nuclear Repulsion	3803.20318417	Eh
Electronic Energy	-6075.42233652	Eh
One Electron Energy	-10685.09037471	Eh
Two Electron Energy	4609.66803819	Eh
Potential Energy	-4536.77126654	Eh
Kinetic Energy	2264.55211420	Eh
Virial Ratio	2.00338568
Dispersion correction	-0.029949463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.20575	-2.92520	-0.71945
y	2.31682	-2.72012	-0.40330
z	5.86779	-6.80977	-0.94198
μ [Debye]			3.18242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21915234	Eh
Final Single Point Energy	-2272.24910181
CPCM Dielectric	-0.04832143	Eh
Nuclear Repulsion	3803.20318417	Eh
Dispersion correction	-0.029949463	Eh

Report data

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