sulfosulfuron_CONF264_gas

Title:	sulfosulfuron_CONF264_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425778
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_CONF264_gas
S	-1.043998	1.008623	2.414946
S	-1.123920	-1.653568	-0.067622
O	0.251879	0.570013	1.915013
O	-1.236087	2.380647	2.835638
O	-1.710083	-2.530531	-1.051717
O	-0.751726	-2.156848	1.234085
O	-0.715641	-0.008162	-2.466226
O	4.171250	-1.157102	1.307660
O	5.916865	1.402569	-2.151343
N	-3.335146	-0.055467	-0.609748
N	-3.312332	1.453095	1.043281
N	0.266894	-0.990585	-0.668752
N	1.496335	0.315551	-2.140474
N	2.821310	-0.442780	-0.387710
N	3.701758	0.860388	-2.146041
C	-2.210483	-0.298643	0.148027
C	-2.245105	0.667786	1.138141
C	-3.975886	1.016329	-0.014006
C	-1.557863	-0.076196	3.747438
C	-3.819054	-0.636409	-1.748613
C	-5.179870	1.494747	-0.558752
C	-0.629971	0.090017	4.939790
C	-4.980071	-0.174348	-2.274623
C	-5.679820	0.898110	-1.674906
C	0.269564	-0.221357	-1.801532
C	2.723905	0.232346	-1.519086
C	4.023344	-0.499080	0.176197
C	4.895795	0.793315	-1.575243
C	5.133009	0.109587	-0.388905
C	3.023908	-1.723591	1.930543
C	5.683134	2.133989	-3.343754
H	-2.584759	0.199965	3.991006
H	-1.544053	-1.093393	3.358056
H	-3.244773	-1.437855	-2.176983
H	-5.663856	2.326657	-0.068925
H	0.394294	-0.176525	4.685378
H	-0.956042	-0.569047	5.742953
H	-0.641101	1.110914	5.316450
H	-5.356203	-0.641134	-3.172616
H	-6.604272	1.246259	-2.113659
H	1.484533	0.872668	-2.981452
H	6.109281	0.066152	0.068451
H	2.561627	-2.491892	1.308714
H	2.279794	-0.965613	2.175033
H	3.388032	-2.183207	2.845344
H	5.317533	1.493807	-4.147024
H	6.646011	2.552827	-3.623559
H	4.966874	2.941451	-3.189004
H	1.104985	-0.983773	-0.074650

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	1.793439
S1	C17	1.785794
S1	O3	1.456574
S1	O4	1.447871
S2	C16	1.750127
S2	N12	1.653864
S2	O6	1.444389
S2	O5	1.442600
O7	C25	1.207435
O8	C30	1.423126
O8	C27	1.317223
O9	C31	1.418256
O9	C28	1.321236
N10	C18	1.383547
N10	C16	1.377761
N10	C20	1.366995
N11	C17	1.328413
N11	C18	1.322469
N12	C25	1.369273
N12	H49	1.027327
N13	C25	1.381347
N13	C26	1.378396
N13	H41	1.008842
N14	C27	1.328927
N14	C26	1.321096
N15	C28	1.325154
N15	C26	1.320495
C16	C17	1.384019
C18	C21	1.405421
C19	C22	1.519972
C19	H32	1.090920
C19	H33	1.089265
C20	C23	1.355783
C20	H34	1.074995
C21	C24	1.360781
C21	H35	1.079929
C22	H37	1.088925
C22	H36	1.088526
C22	H38	1.088222
C23	C24	1.414028
C23	H39	1.079702
C24	H40	1.080890
C27	C29	1.386064
C28	C29	1.389659
C29	H42	1.078966
C30	H43	1.091174
C30	H44	1.089959
C30	H45	1.086597
C31	H48	1.090399
C31	H46	1.090293
C31	H47	1.086668

Total SCF energy

	Value	Units
Total Energy	-2272.18506000	Eh
Nuclear Repulsion	3793.45150372	Eh
Electronic Energy	-6065.63656372	Eh
One Electron Energy	-10664.27791355	Eh
Two Electron Energy	4598.64134983	Eh
Potential Energy	-4536.82451724	Eh
Kinetic Energy	2264.63945724	Eh
Virial Ratio	2.00333192
Dispersion correction	-0.029589779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.28502	-7.42469	-0.13967
y	1.43438	-1.61105	-0.17667
z	7.14338	-7.89105	-0.74767
μ [Debye]			1.98476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18506	Eh
Final Single Point Energy	-2272.21464978
Nuclear Repulsion	3793.45150372	Eh
Dispersion correction	-0.029589779	Eh

Report data

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