sulfosulfuron_CONF253_octanol

Title:	sulfosulfuron_CONF253_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425743
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_CONF253_octanol
S	-0.822973	1.266653	2.178710
S	-1.205315	-1.750447	0.180168
O	0.439023	0.678050	1.743210
O	-0.899254	2.712149	2.339169
O	-1.892016	-2.744437	-0.613020
O	-0.810017	-2.070391	1.534224
O	-0.804115	-0.522710	-2.430989
O	4.152771	-1.340717	1.331554
O	5.661946	1.486005	-2.024253
N	-3.310327	-0.082121	-0.567254
N	-3.047562	1.697460	0.761858
N	0.204334	-1.302907	-0.559679
N	1.406665	-0.138711	-2.168926
N	2.765494	-0.754210	-0.386600
N	3.533290	0.665488	-2.105090
C	-2.186744	-0.307052	0.201980
C	-2.074333	0.824434	0.989773
C	-3.800643	1.150704	-0.183883
C	-1.373302	0.496176	3.695004
C	-3.913812	-0.813346	-1.552951
C	-4.955502	1.665069	-0.794797
C	-0.374452	0.758253	4.807159
C	-5.027883	-0.318400	-2.147254
C	-5.563715	0.932791	-1.768981
C	0.202351	-0.655162	-1.765923
C	2.620089	-0.079568	-1.512845
C	3.951294	-0.678279	0.209278
C	4.708534	0.741101	-1.495900
C	4.992312	0.072133	-0.311283
C	3.079509	-2.087276	1.900893
C	5.374406	2.239681	-3.198447
H	-2.353549	0.921786	3.916566
H	-1.492437	-0.568369	3.496824
H	-3.480020	-1.760581	-1.818856
H	-5.322915	2.629668	-0.474635
H	-0.242710	1.822506	4.996397
H	0.596046	0.314119	4.592099
H	-0.751374	0.304093	5.722472
H	-5.498317	-0.905260	-2.922607
H	-6.453603	1.304876	-2.257355
H	1.370529	0.364433	-3.046859
H	5.953466	0.142034	0.176968
H	3.492951	-2.564518	2.785789
H	2.714506	-2.857605	1.221128
H	2.255402	-1.439582	2.200558
H	6.279409	2.801641	-3.414839
H	4.551108	2.936505	-3.038976
H	5.141083	1.595375	-4.046135
H	1.077505	-1.315579	-0.012023

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	1.787637
S1	C17	1.781862
S1	O3	1.459023
S1	O4	1.456374
S2	C16	1.745585
S2	N12	1.653716
S2	O6	1.446407
S2	O5	1.445241
O7	C25	1.213602
O8	C30	1.425969
O8	C27	1.318681
O9	C31	1.424584
O9	C28	1.320240
N10	C18	1.381029
N10	C16	1.380128
N10	C20	1.367656
N11	C17	1.327138
N11	C18	1.326838
N12	C25	1.369161
N12	H49	1.030784
N13	C26	1.380702
N13	C25	1.370950
N13	H41	1.012534
N14	C27	1.329270
N14	C26	1.320876
N15	C28	1.325907
N15	C26	1.319014
C16	C17	1.383298
C18	C21	1.404096
C19	C22	1.517654
C19	H32	1.091383
C19	H33	1.089369
C20	C23	1.356216
C20	H34	1.075237
C21	C24	1.362053
C21	H35	1.080716
C22	H38	1.089096
C22	H36	1.088945
C22	H37	1.088748
C23	C24	1.412687
C23	H39	1.080225
C24	H40	1.081137
C27	C29	1.384854
C28	C29	1.389736
C29	H42	1.080320
C30	H44	1.090282
C30	H45	1.090165
C30	H43	1.087076
C31	H47	1.090328
C31	H48	1.090021
C31	H46	1.087040

Solvation input


CPCM Dielectric	-0.04807107Eh
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	-2272.21851378	Eh
Nuclear Repulsion	3811.34068149	Eh
Electronic Energy	-6083.55919527	Eh
One Electron Energy	-10701.36108317	Eh
Two Electron Energy	4617.80188790	Eh
Potential Energy	-4536.77807693	Eh
Kinetic Energy	2264.55956315	Eh
Virial Ratio	2.00338209
Dispersion correction	-0.029741712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.28897	-7.92194	-0.63297
y	3.19661	-3.55411	-0.35750
z	7.21052	-8.04144	-0.83091
μ [Debye]			2.80621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21851378	Eh
Final Single Point Energy	-2272.24825549
CPCM Dielectric	-0.04807107	Eh
Nuclear Repulsion	3811.34068149	Eh
Dispersion correction	-0.029741712	Eh

Report data

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