sulfosulfuron_CONF240_octanol

Title:	sulfosulfuron_CONF240_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425755
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_CONF240_octanol
S	-0.557066	-2.178229	1.431684
S	-1.273789	1.365364	0.979783
O	-0.488789	-3.532896	0.900657
O	0.622024	-1.323924	1.341329
O	-0.843573	1.092607	2.334084
O	-2.070961	2.539468	0.704154
O	-0.905318	1.465990	-1.908566
O	5.743679	0.275000	-2.534211
O	4.147172	0.915734	1.776321
N	-3.257190	0.009898	-0.434305
N	-2.776192	-2.141228	-0.057332
N	0.129756	1.417854	0.105595
N	1.340659	1.233899	-1.866889
N	3.539332	0.765705	-2.202862
N	2.729764	1.076064	-0.009798
C	-2.133761	-0.024477	0.367380
C	-1.885306	-1.372383	0.557030
C	-3.612564	-1.304917	-0.658971
C	-1.114935	-2.245941	3.127600
C	-3.967085	1.042423	-0.982076
C	-4.738213	-1.601944	-1.444187
C	-2.358868	-3.090476	3.308445
C	-5.054769	0.760001	-1.741376
C	-5.454125	-0.573960	-1.978835
C	0.119406	1.386652	-1.263160
C	2.589810	1.016111	-1.321999
C	4.749755	0.545462	-1.708672
C	3.949836	0.860629	0.473340
C	5.030281	0.581602	-0.347501
C	5.476039	0.193399	-3.931461
C	3.043629	1.192973	2.636786
H	-0.262053	-2.656713	3.675617
H	-1.258710	-1.216060	3.454452
H	-3.636815	2.045929	-0.783438
H	-4.998430	-2.638960	-1.601932
H	-2.602883	-3.122027	4.369742
H	-2.207921	-4.114687	2.972534
H	-3.220191	-2.673178	2.788570
H	-5.610501	1.583742	-2.164879
H	-6.325460	-0.772946	-2.586963
H	1.301410	1.188623	-2.877601
H	6.021111	0.400684	0.043710
H	5.124258	1.144368	-4.332309
H	4.746096	-0.584243	-4.157855
H	6.424782	-0.061729	-4.396952
H	2.293752	0.403131	2.593846
H	2.580998	2.153467	2.407509
H	3.458795	1.231174	3.640740
H	1.025476	1.263361	0.592575

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	1.786598
S1	C17	1.782871
S1	O4	1.458854
S1	O3	1.456631
S2	C16	1.745350
S2	N12	1.654357
S2	O5	1.446932
S2	O6	1.445674
O7	C25	1.213632
O8	C30	1.424990
O8	C27	1.320057
O9	C31	1.426558
O9	C28	1.318991
N10	C16	1.380570
N10	C18	1.380400
N10	C20	1.367520
N11	C17	1.327494
N11	C18	1.326990
N12	C25	1.369150
N12	H49	1.031180
N13	C26	1.380114
N13	C25	1.370869
N13	H41	1.012487
N14	C27	1.325841
N14	C26	1.319172
N15	C28	1.329816
N15	C26	1.321005
C16	C17	1.383672
C18	C21	1.404235
C19	C22	1.514369
C19	H32	1.093830
C19	H33	1.090027
C20	C23	1.356228
C20	H34	1.074970
C21	C24	1.362031
C21	H35	1.080740
C22	H36	1.089445
C22	H38	1.089167
C22	H37	1.088407
C23	C24	1.412559
C23	H39	1.080158
C24	H40	1.081036
C27	C29	1.390247
C28	C29	1.385279
C29	H42	1.080519
C30	H44	1.090320
C30	H43	1.090308
C30	H45	1.087146
C31	H47	1.090479
C31	H46	1.089959
C31	H48	1.087081

Solvation input


CPCM Dielectric	-0.04809671Eh
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	-2272.21878067	Eh
Nuclear Repulsion	3812.42018741	Eh
Electronic Energy	-6084.63896808	Eh
One Electron Energy	-10703.55774548	Eh
Two Electron Energy	4618.91877741	Eh
Potential Energy	-4536.76688511	Eh
Kinetic Energy	2264.54810444	Eh
Virial Ratio	2.00338729
Dispersion correction	-0.030022876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.72509	-3.57855	-0.85346
y	-5.67581	6.27968	0.60387
z	3.30985	-3.96089	-0.65104
μ [Debye]			3.13055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21878067	Eh
Final Single Point Energy	-2272.24880354
CPCM Dielectric	-0.04809671	Eh
Nuclear Repulsion	3812.42018741	Eh
Dispersion correction	-0.030022876	Eh

Report data

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