sulfosulfuron_CONF254_octanol

Title:	sulfosulfuron_CONF254_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425742
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_CONF254_octanol
S	-0.877682	1.206078	2.236864
S	-1.173058	-1.740338	0.113527
O	0.396485	0.664075	1.776720
O	-0.990905	2.642094	2.446760
O	-1.830365	-2.717357	-0.724880
O	-0.765582	-2.110747	1.451110
O	-0.802388	-0.335550	-2.424599
O	4.131194	-1.316385	1.311418
O	5.751737	1.425490	-2.065066
N	-3.324446	-0.101742	-0.564183
N	-3.112075	1.629568	0.835812
N	0.220606	-1.219627	-0.605791
N	1.406997	0.047711	-2.144045
N	2.758178	-0.649064	-0.386871
N	3.576235	0.734585	-2.110567
C	-2.198323	-0.329210	0.200717
C	-2.118376	0.772698	1.033482
C	-3.847057	1.102273	-0.134773
C	-1.402241	0.371007	3.727492
C	-3.903067	-0.804626	-1.584731
C	-5.009505	1.614454	-0.732714
C	-0.434546	0.662767	4.859844
C	-5.024084	-0.311452	-2.167191
C	-5.592726	0.909827	-1.741924
C	0.205899	-0.499196	-1.769343
C	2.632137	0.037297	-1.508570
C	3.954026	-0.640142	0.193521
C	4.763725	0.739600	-1.520435
C	5.027332	0.053474	-0.340541
C	3.022229	-2.002262	1.891119
C	5.500214	2.170485	-3.253040
H	-2.407468	0.735817	3.946051
H	-1.459705	-0.693398	3.502063
H	-3.444458	-1.729105	-1.886456
H	-5.400820	2.556337	-0.375279
H	0.566369	0.292191	4.643314
H	-0.789344	0.154481	5.755615
H	-0.377158	1.726986	5.084133
H	-5.473609	-0.875976	-2.970969
H	-6.487097	1.281099	-2.222608
H	1.374316	0.581314	-3.004085
H	5.999287	0.065623	0.131176
H	3.414125	-2.495817	2.776818
H	2.612863	-2.756074	1.217480
H	2.236493	-1.309179	2.191216
H	4.721192	2.918722	-3.103785
H	5.222162	1.522467	-4.084724
H	6.435946	2.671684	-3.488215
H	1.097581	-1.237379	-0.060111

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	1.787310
S1	C17	1.781928
S1	O3	1.459110
S1	O4	1.455685
S2	C16	1.746440
S2	N12	1.652531
S2	O6	1.446502
S2	O5	1.445526
O7	C25	1.213583
O8	C30	1.426984
O8	C27	1.318479
O9	C31	1.424628
O9	C28	1.320317
N10	C18	1.381002
N10	C16	1.380205
N10	C20	1.367613
N11	C17	1.326928
N11	C18	1.326753
N12	C25	1.368609
N12	H49	1.033038
N13	C26	1.380183
N13	C25	1.371913
N13	H41	1.012654
N14	C27	1.329281
N14	C26	1.321055
N15	C28	1.326052
N15	C26	1.319065
C16	C17	1.383507
C18	C21	1.403976
C19	C22	1.517820
C19	H32	1.091483
C19	H33	1.089531
C20	C23	1.356156
C20	H34	1.075184
C21	C24	1.362039
C21	H35	1.080755
C22	H37	1.089331
C22	H38	1.089110
C22	H36	1.089056
C23	C24	1.412702
C23	H39	1.080194
C24	H40	1.081110
C27	C29	1.385031
C28	C29	1.390111
C29	H42	1.080445
C30	H44	1.090689
C30	H45	1.089864
C30	H43	1.087033
C31	H46	1.090418
C31	H47	1.090385
C31	H48	1.087245

Solvation input


CPCM Dielectric	-0.04797882Eh
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	-2272.21873293	Eh
Nuclear Repulsion	3809.11311728	Eh
Electronic Energy	-6081.33185021	Eh
One Electron Energy	-10696.91321050	Eh
Two Electron Energy	4615.58136029	Eh
Potential Energy	-4536.77499602	Eh
Kinetic Energy	2264.55626309	Eh
Virial Ratio	2.00338365
Dispersion correction	-0.029837054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.34421	-7.92329	-0.57909
y	2.80425	-3.19333	-0.38908
z	7.19897	-8.05716	-0.85819
μ [Debye]			2.81121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21873293	Eh
Final Single Point Energy	-2272.24856998
CPCM Dielectric	-0.04797882	Eh
Nuclear Repulsion	3809.11311728	Eh
Dispersion correction	-0.029837054	Eh

Report data

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