sulfosulfuron_CONF246_gas

Title:	sulfosulfuron_CONF246_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425793
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_CONF246_gas
S	-0.575420	-0.511614	-2.412586
S	-1.438933	1.939374	0.100675
O	-1.047273	-0.023255	-3.690650
O	0.564984	0.104190	-1.746069
O	-2.286395	2.645315	1.029416
O	-1.012591	2.548041	-1.132727
O	-1.029273	0.158861	2.410586
O	3.908389	1.928767	-1.045963
O	5.380578	-1.715235	1.424951
N	-3.350743	-0.081765	0.347064
N	-2.807873	-1.504554	-1.289294
N	-0.026292	1.480087	0.854988
N	1.198201	-0.047136	2.109525
N	2.553211	0.988920	0.532498
N	3.289370	-0.874593	1.778600
C	-2.221910	0.416067	-0.267958
C	-1.933014	-0.500576	-1.256740
C	-3.670721	-1.250354	-0.318315
C	-0.242448	-2.270744	-2.551677
C	-4.073507	0.353052	1.421841
C	-4.793668	-1.992236	0.085076
C	0.323908	-2.869269	-1.279338
C	-5.155405	-0.363889	1.815098
C	-5.530793	-1.547689	1.139944
C	-0.031769	0.520480	1.832136
C	2.398359	0.037965	1.433996
C	3.710611	1.014759	-0.120618
C	4.446843	-0.825387	1.134358
C	4.729165	0.113004	0.150202
C	2.846664	2.819481	-1.375407
C	5.099552	-2.692166	2.413194
H	-1.170837	-2.747353	-2.863174
H	0.466008	-2.329581	-3.381533
H	-3.739991	1.251641	1.909356
H	-5.031948	-2.894853	-0.457669
H	1.251043	-2.380979	-0.986282
H	0.536534	-3.925598	-1.439594
H	-0.382296	-2.800616	-0.453155
H	-5.721582	-0.012556	2.664550
H	-6.399859	-2.099551	1.469257
H	1.162746	-0.774454	2.807843
H	5.672153	0.134247	-0.373844
H	1.979230	2.285829	-1.762488
H	3.243870	3.469763	-2.149581
H	2.550056	3.425907	-0.518480
H	4.890310	-2.240667	3.383384
H	5.995495	-3.303365	2.484389
H	4.253302	-3.320505	2.133346
H	0.849689	1.615608	0.333820

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	1.795760
S1	C17	1.783021
S1	O4	1.457388
S1	O3	1.447269
S2	C16	1.751972
S2	N12	1.665979
S2	O5	1.441910
S2	O6	1.439973
O7	C25	1.208465
O8	C30	1.424488
O8	C27	1.315595
O9	C31	1.417743
O9	C28	1.322170
N10	C18	1.382286
N10	C16	1.378533
N10	C20	1.366235
N11	C17	1.332070
N11	C18	1.323603
N12	C25	1.369560
N12	H49	1.028263
N13	C25	1.382736
N13	C26	1.379841
N13	H41	1.008909
N14	C27	1.329211
N14	C26	1.319467
N15	C28	1.325599
N15	C26	1.321141
C16	C17	1.378907
C18	C21	1.405035
C19	C22	1.515862
C19	H33	1.092718
C19	H32	1.089079
C20	C23	1.356156
C20	H34	1.075345
C21	C24	1.361515
C21	H35	1.079846
C22	H37	1.089368
C22	H38	1.089043
C22	H36	1.088066
C23	C24	1.413553
C23	H39	1.079611
C24	H40	1.080867
C27	C29	1.387068
C28	C29	1.388829
C29	H42	1.079028
C30	H45	1.090895
C30	H43	1.089522
C30	H44	1.086271
C31	H48	1.090534
C31	H46	1.090368
C31	H47	1.086898

Total SCF energy

	Value	Units
Total Energy	-2272.18306596	Eh
Nuclear Repulsion	3881.04896392	Eh
Electronic Energy	-6153.23202988	Eh
One Electron Energy	-10839.30038718	Eh
Two Electron Energy	4686.06835731	Eh
Potential Energy	-4536.82452337	Eh
Kinetic Energy	2264.64145741	Eh
Virial Ratio	2.00333016
Dispersion correction	-0.031682825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.59956	-10.30922	0.29034
y	-15.94516	13.67902	-2.26614
z	2.80292	-1.32655	1.47637
μ [Debye]			6.91413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18306596	Eh
Final Single Point Energy	-2272.21474878
Nuclear Repulsion	3881.04896392	Eh
Dispersion correction	-0.031682825	Eh

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