sulfosulfuron_CONF230_octanol

Title:	sulfosulfuron_CONF230_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425765
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_CONF230_octanol
S	-0.586736	-2.268762	1.333166
S	-0.919125	-0.450200	-1.816635
O	0.645895	-1.652783	0.854408
O	-0.818698	-2.370732	2.766753
O	-1.598783	0.205621	-2.911763
O	-0.285573	-1.733283	-2.031982
O	-1.063801	2.216185	-0.643187
O	5.233512	3.069933	1.736854
O	4.476528	-0.742541	-0.795161
N	-3.287892	0.006640	-0.427469
N	-3.038634	-1.207933	1.433406
N	0.299706	0.513722	-1.251947
N	1.116093	2.330070	-0.061614
N	3.171548	2.701373	0.831897
N	2.787645	0.758813	-0.447950
C	-2.044879	-0.591515	-0.491461
C	-1.949653	-1.318846	0.683108
C	-3.854283	-0.404550	0.762070
C	-0.760263	-3.887371	0.601341
C	-3.939941	0.868400	-1.265797
C	-5.136076	0.043397	1.119595
C	-1.988181	-4.627853	1.085413
C	-5.177023	1.305261	-0.923226
C	-5.791675	0.891545	0.279308
C	0.043816	1.720329	-0.658893
C	2.416277	1.898373	0.107819
C	4.427490	2.317333	1.011842
C	4.050632	0.385674	-0.261969
C	4.944945	1.144815	0.474621
C	4.711580	4.242361	2.354817
C	3.565666	-1.554806	-1.531222
H	-0.753905	-3.747442	-0.479273
H	0.162163	-4.407095	0.876379
H	-3.444689	1.166513	-2.172069
H	-5.559806	-0.296720	2.053690
H	-1.969031	-4.785102	2.161539
H	-2.010521	-5.606079	0.607555
H	-2.911986	-4.114204	0.822096
H	-5.683498	1.982881	-1.594892
H	-6.779042	1.253992	0.529049
H	0.899742	3.216167	0.377602
H	5.970091	0.840305	0.629258
H	3.902994	4.006514	3.047250
H	4.356565	4.964550	1.619419
H	5.540872	4.674658	2.908937
H	4.151740	-2.395442	-1.894054
H	3.144283	-1.022845	-2.384475
H	2.761673	-1.929707	-0.898339
H	1.244116	0.111223	-1.156704

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	1.784818
S1	C17	1.783945
S1	O3	1.458773
S1	O4	1.455808
S2	C16	1.744528
S2	N12	1.653350
S2	O6	1.447088
S2	O5	1.446147
O7	C25	1.213645
O8	C30	1.424387
O8	C27	1.319743
O9	C31	1.425212
O9	C28	1.318541
N10	C16	1.380929
N10	C18	1.380174
N10	C20	1.367696
N11	C18	1.327177
N11	C17	1.327075
N12	C25	1.368610
N12	H49	1.031013
N13	C26	1.380416
N13	C25	1.370512
N13	H41	1.012367
N14	C27	1.325616
N14	C26	1.318913
N15	C28	1.330022
N15	C26	1.321132
C16	C17	1.384807
C18	C21	1.404092
C19	C22	1.513414
C19	H33	1.093905
C19	H32	1.089655
C20	C23	1.355940
C20	H34	1.074930
C21	C24	1.362075
C21	H35	1.080630
C22	H38	1.089306
C22	H37	1.088932
C22	H36	1.087723
C23	C24	1.412461
C23	H39	1.080195
C24	H40	1.081033
C27	C29	1.389663
C28	C29	1.385155
C29	H42	1.080538
C30	H43	1.090366
C30	H44	1.090139
C30	H45	1.087040
C31	H47	1.090223
C31	H48	1.089723
C31	H46	1.087106

Solvation input


CPCM Dielectric	-0.04790680Eh
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	-2272.21877953	Eh
Nuclear Repulsion	3807.73967293	Eh
Electronic Energy	-6079.95845245	Eh
One Electron Energy	-10694.20505560	Eh
Two Electron Energy	4614.24660314	Eh
Potential Energy	-4536.78208356	Eh
Kinetic Energy	2264.56330403	Eh
Virial Ratio	2.00338055
Dispersion correction	-0.029924835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.08913	-3.86102	-0.77189
y	-5.30451	6.00402	0.69952
z	4.21756	-4.70031	-0.48275
μ [Debye]			2.91830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21877953	Eh
Final Single Point Energy	-2272.24870436
CPCM Dielectric	-0.0479068	Eh
Nuclear Repulsion	3807.73967293	Eh
Dispersion correction	-0.029924835	Eh

Report data

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