sulfosulfuron_CONF229_octanol

Title:	sulfosulfuron_CONF229_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425766
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_CONF229_octanol
S	-0.574327	-2.251974	1.323109
S	-0.922672	-0.456894	-1.835467
O	0.649878	-1.644996	0.812470
O	-0.784023	-2.324367	2.762682
O	-1.604347	0.198618	-2.929559
O	-0.293691	-1.742209	-2.049828
O	-1.065064	2.211833	-0.670501
O	5.208023	3.038620	1.776957
O	4.481919	-0.736765	-0.820283
N	-3.285110	0.008112	-0.436968
N	-3.027320	-1.195689	1.429541
N	0.298653	0.508350	-1.276881
N	1.111640	2.321698	-0.078023
N	3.156748	2.681917	0.842770
N	2.788725	0.758334	-0.470372
C	-2.044059	-0.592919	-0.505372
C	-1.943210	-1.312837	0.673045
C	-3.844933	-0.394591	0.758517
C	-0.760137	-3.884840	0.625485
C	-3.940379	0.866615	-1.275915
C	-5.122894	0.058848	1.122347
C	-1.978482	-4.616904	1.147060
C	-5.173699	1.309372	-0.927086
C	-5.781330	0.904711	0.282177
C	0.041573	1.713182	-0.680258
C	2.410362	1.889008	0.098579
C	4.410309	2.295218	1.032965
C	4.049295	0.382940	-0.274501
C	4.934035	1.130223	0.485525
C	4.681330	4.208787	2.395272
C	3.583664	-1.529163	-1.593393
H	-0.774212	-3.764744	-0.457984
H	0.167721	-4.399206	0.892368
H	-3.450895	1.157299	-2.187799
H	-5.541214	-0.275446	2.060995
H	-1.938329	-4.753088	2.225853
H	-2.009224	-5.604602	0.688502
H	-2.907670	-4.109040	0.891539
H	-5.682625	1.984710	-1.599144
H	-6.765893	1.271334	0.536807
H	0.891337	3.204349	0.366371
H	5.957364	0.823594	0.647426
H	3.861607	3.971563	3.073849
H	4.340019	4.937223	1.659436
H	5.504072	4.634175	2.964303
H	3.185024	-0.976968	-2.445162
H	2.762938	-1.912943	-0.987150
H	4.173629	-2.365588	-1.959814
H	1.242564	0.105289	-1.180605

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	1.785345
S1	C17	1.782807
S1	O3	1.458716
S1	O4	1.456566
S2	C16	1.745040
S2	N12	1.653889
S2	O6	1.446929
S2	O5	1.446172
O7	C25	1.213834
O8	C30	1.424433
O8	C27	1.320045
O9	C31	1.425642
O9	C28	1.318628
N10	C16	1.380625
N10	C18	1.380129
N10	C20	1.367566
N11	C17	1.327141
N11	C18	1.326847
N12	C25	1.368820
N12	H49	1.030871
N13	C26	1.380249
N13	C25	1.370409
N13	H41	1.012468
N14	C27	1.325566
N14	C26	1.318945
N15	C28	1.329783
N15	C26	1.321093
C16	C17	1.384601
C18	C21	1.403981
C19	C22	1.514042
C19	H33	1.093947
C19	H32	1.090196
C20	C23	1.356021
C20	H34	1.075000
C21	C24	1.361950
C21	H35	1.080650
C22	H37	1.089389
C22	H38	1.089315
C22	H36	1.088096
C23	C24	1.412545
C23	H39	1.080162
C24	H40	1.081024
C27	C29	1.389674
C28	C29	1.385221
C29	H42	1.080479
C30	H43	1.090270
C30	H44	1.090214
C30	H45	1.087040
C31	H46	1.090570
C31	H47	1.090142
C31	H48	1.087166

Solvation input


CPCM Dielectric	-0.04794020Eh
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	-2272.21858108	Eh
Nuclear Repulsion	3809.37620282	Eh
Electronic Energy	-6081.59478390	Eh
One Electron Energy	-10697.51265744	Eh
Two Electron Energy	4615.91787354	Eh
Potential Energy	-4536.77691910	Eh
Kinetic Energy	2264.55833802	Eh
Virial Ratio	2.00338267
Dispersion correction	-0.029906158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.07285	-3.86121	-0.78836
y	-5.29486	5.96255	0.66768
z	4.45372	-4.89452	-0.44080
μ [Debye]			2.85500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21858108	Eh
Final Single Point Energy	-2272.24848724
CPCM Dielectric	-0.0479402	Eh
Nuclear Repulsion	3809.37620282	Eh
Dispersion correction	-0.029906158	Eh

Report data

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