sulfosulfuron_CONF243_octanol

Title:	sulfosulfuron_CONF243_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425752
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_CONF243_octanol
S	-0.946192	-1.152423	2.317706
S	-1.371686	1.809135	0.217537
O	0.248130	-0.370337	2.018006
O	-1.562096	-1.042719	3.633182
O	-1.064175	2.230216	1.564908
O	-2.026003	2.728839	-0.686266
O	-0.847834	0.396256	-2.265310
O	3.963181	1.644445	1.563752
O	5.780071	-0.990820	-1.799337
N	-3.447824	0.073916	-0.470058
N	-3.152001	-1.652863	0.915961
N	0.077597	1.335943	-0.424322
N	1.372250	0.144246	-1.939386
N	2.652457	0.912671	-0.157957
N	3.573446	-0.416134	-1.874104
C	-2.319492	0.341218	0.280620
C	-2.188012	-0.757903	1.106436
C	-3.918695	-1.151520	-0.042580
C	-0.605906	-2.872365	1.971228
C	-4.064309	0.759285	-1.480161
C	-5.065974	-1.705980	-0.631984
C	0.033925	-3.081385	0.614486
C	-5.169686	0.225058	-2.056199
C	-5.685765	-1.019619	-1.631827
C	0.135085	0.619961	-1.588801
C	2.583529	0.225406	-1.283840
C	3.838234	0.963958	0.441426
C	4.749165	-0.363149	-1.264202
C	4.955287	0.327753	-0.075756
C	2.823492	2.311375	2.104494
C	5.589942	-1.722368	-3.006919
H	0.058212	-3.177240	2.784925
H	-1.543915	-3.415412	2.084852
H	-3.645032	1.703056	-1.779458
H	-5.417609	-2.663750	-0.275603
H	0.994090	-2.573716	0.534716
H	-0.606076	-2.746165	-0.201702
H	0.207089	-4.147914	0.473568
H	-5.647907	0.774936	-2.853454
H	-6.569316	-1.423868	-2.105861
H	1.385892	-0.386337	-2.801676
H	5.918482	0.365857	0.412211
H	2.414144	3.044235	1.408193
H	3.181030	2.827630	2.991814
H	2.046522	1.604980	2.395565
H	5.283919	-1.074282	-3.828588
H	4.856165	-2.519506	-2.885281
H	6.557372	-2.160559	-3.239052
H	0.930904	1.415049	0.148267

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	1.787188
S1	C17	1.779027
S1	O3	1.458727
S1	O4	1.456657
S2	C16	1.748455
S2	N12	1.654181
S2	O6	1.445976
S2	O5	1.444742
O7	C25	1.214017
O8	C30	1.426916
O8	C27	1.318442
O9	C31	1.424628
O9	C28	1.320268
N10	C16	1.381340
N10	C18	1.380634
N10	C20	1.367513
N11	C17	1.329101
N11	C18	1.325883
N12	C25	1.368191
N12	H49	1.030655
N13	C26	1.379683
N13	C25	1.371055
N13	H41	1.012546
N14	C27	1.329646
N14	C26	1.320870
N15	C28	1.325558
N15	C26	1.319061
C16	C17	1.381060
C18	C21	1.403949
C19	C22	1.514537
C19	H32	1.093666
C19	H33	1.089803
C20	C23	1.356126
C20	H34	1.075210
C21	C24	1.361954
C21	H35	1.080730
C22	H37	1.090017
C22	H38	1.089646
C22	H36	1.089040
C23	C24	1.412675
C23	H39	1.080128
C24	H40	1.081105
C27	C29	1.385656
C28	C29	1.390049
C29	H42	1.080420
C30	H43	1.090635
C30	H45	1.089678
C30	H44	1.087055
C31	H46	1.090324
C31	H47	1.090254
C31	H48	1.087114

Solvation input


CPCM Dielectric	-0.04935881Eh
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	-2272.21820507	Eh
Nuclear Repulsion	3839.27133136	Eh
Electronic Energy	-6111.48953643	Eh
One Electron Energy	-10756.82072346	Eh
Two Electron Energy	4645.33118703	Eh
Potential Energy	-4536.77790198	Eh
Kinetic Energy	2264.55969691	Eh
Virial Ratio	2.00338190
Dispersion correction	-0.030813282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.93354	-10.43563	0.49791
y	-13.69614	11.16889	-2.52725
z	-6.53695	3.47438	-3.06257
μ [Debye]			10.17171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21820507	Eh
Final Single Point Energy	-2272.24901835
CPCM Dielectric	-0.04935881	Eh
Nuclear Repulsion	3839.27133136	Eh
Dispersion correction	-0.030813282	Eh

Report data

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