sulfosulfuron_CONF255_octanol

Title:	sulfosulfuron_CONF255_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425741
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_CONF255_octanol
S	-0.680830	-0.678070	-2.458991
S	-1.425895	1.873155	-0.021749
O	-1.212626	-0.226457	-3.737563
O	0.483279	-0.005106	-1.893147
O	-2.233249	2.664118	0.879845
O	-1.030307	2.419068	-1.300540
O	-0.997017	0.250471	2.366655
O	3.978045	1.981649	-1.051158
O	5.452293	-1.612268	1.487117
N	-3.370597	-0.095972	0.359710
N	-2.886560	-1.583126	-1.236951
N	-0.002544	1.441693	0.715062
N	1.223382	-0.010097	2.057773
N	2.588913	1.011459	0.481659
N	3.337907	-0.804816	1.785511
C	-2.247698	0.360700	-0.300289
C	-1.996166	-0.597550	-1.261600
C	-3.722996	-1.282618	-0.250877
C	-0.332368	-2.428908	-2.541444
C	-4.069100	0.393052	1.428177
C	-4.839211	-1.999511	0.208367
C	0.243174	-2.974600	-1.250409
C	-5.146903	-0.297616	1.876711
C	-5.545701	-1.506305	1.263703
C	0.008510	0.550676	1.756480
C	2.436259	0.079176	1.404091
C	3.770108	1.065000	-0.126201
C	4.509710	-0.745133	1.167705
C	4.799925	0.191486	0.182609
C	2.933652	2.901133	-1.365029
C	5.173855	-2.605419	2.469511
H	-1.251332	-2.931760	-2.841395
H	0.379516	-2.511480	-3.367595
H	-3.734254	1.312940	1.873580
H	-5.100806	-2.923287	-0.287867
H	-0.440858	-2.860280	-0.409981
H	1.190331	-2.501652	-0.996828
H	0.428789	-4.040968	-1.376114
H	-5.692573	0.096520	2.721523
H	-6.408870	-2.038193	1.639064
H	1.188727	-0.698724	2.799238
H	5.759760	0.232515	-0.311691
H	3.349886	3.572982	-2.111176
H	2.630170	3.481608	-0.492992
H	2.065231	2.395813	-1.788610
H	4.356893	-3.259004	2.162192
H	4.936438	-2.163650	3.437542
H	6.084779	-3.192169	2.558889
H	0.878419	1.599276	0.204105

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	1.787081
S1	C17	1.780544
S1	O4	1.458838
S1	O3	1.456540
S2	C16	1.743693
S2	N12	1.659813
S2	O5	1.445792
S2	O6	1.445620
O7	C25	1.213887
O8	C30	1.426437
O8	C27	1.318722
O9	C31	1.424421
O9	C28	1.320004
N10	C18	1.380265
N10	C16	1.380236
N10	C20	1.366994
N11	C17	1.328446
N11	C18	1.327506
N12	C25	1.370615
N12	H49	1.030536
N13	C26	1.380703
N13	C25	1.371553
N13	H41	1.012511
N14	C27	1.329504
N14	C26	1.320354
N15	C28	1.326035
N15	C26	1.319050
C16	C17	1.380446
C18	C21	1.403843
C19	C22	1.515190
C19	H33	1.093674
C19	H32	1.089645
C20	C23	1.356416
C20	H34	1.075500
C21	C24	1.362393
C21	H35	1.080760
C22	H38	1.089677
C22	H36	1.089627
C22	H37	1.088618
C23	C24	1.412709
C23	H39	1.080188
C24	H40	1.081139
C27	C29	1.385248
C28	C29	1.389926
C29	H42	1.080416
C30	H44	1.090643
C30	H45	1.090378
C30	H43	1.086907
C31	H46	1.090434
C31	H47	1.090234
C31	H48	1.087220

Solvation input


CPCM Dielectric	-0.04922479Eh
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	-2272.21673809	Eh
Nuclear Repulsion	3860.71187091	Eh
Electronic Energy	-6132.92860901	Eh
One Electron Energy	-10799.84957099	Eh
Two Electron Energy	4666.92096199	Eh
Potential Energy	-4536.76827726	Eh
Kinetic Energy	2264.55153917	Eh
Virial Ratio	2.00338486
Dispersion correction	-0.030938108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.87647	-10.48608	0.39039
y	-15.43491	12.20516	-3.22975
z	3.74433	-1.26300	2.48133
μ [Debye]			10.39986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21673809	Eh
Final Single Point Energy	-2272.2476762
CPCM Dielectric	-0.04922479	Eh
Nuclear Repulsion	3860.71187091	Eh
Dispersion correction	-0.030938108	Eh

Report data

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