sulfosulfuron_CONF236_gas

Title:	sulfosulfuron_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425803
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_CONF236_gas
S	-0.621936	-2.418247	1.253607
S	-0.923640	-0.432563	-1.794733
O	0.607509	-1.756599	0.839400
O	-0.874346	-2.680529	2.654502
O	-1.609810	0.262623	-2.856095
O	-0.291578	-1.706741	-2.043591
O	-1.065697	2.230006	-0.581678
O	5.285082	3.252920	1.565663
O	4.447267	-0.799154	-0.535982
N	-3.264031	0.027421	-0.364258
N	-3.070804	-1.318842	1.412900
N	0.295094	0.515215	-1.188873
N	1.116456	2.345539	-0.018221
N	3.195627	2.798763	0.771205
N	2.775421	0.741539	-0.307702
C	-2.047364	-0.611672	-0.466282
C	-1.979751	-1.414342	0.660401
C	-3.849382	-0.444475	0.796725
C	-0.791804	-3.954570	0.345048
C	-3.871546	0.975765	-1.138912
C	-5.115484	0.031853	1.178951
C	-2.062540	-4.702026	0.700115
C	-5.091677	1.437168	-0.769315
C	-5.730491	0.962720	0.399267
C	0.031478	1.725060	-0.602574
C	2.420518	1.929497	0.148434
C	4.455099	2.428295	0.951751
C	4.039624	0.378915	-0.110942
C	4.953885	1.203621	0.525974
C	4.785475	4.498742	2.023859
C	3.501219	-1.688929	-1.119173
H	-0.722685	-3.707022	-0.713403
H	0.101776	-4.522324	0.617762
H	-3.342358	1.317874	-2.009791
H	-5.551419	-0.354852	2.088131
H	-2.109023	-4.924093	1.763842
H	-2.091776	-5.643680	0.153568
H	-2.954553	-4.137493	0.431818
H	-5.563328	2.186758	-1.386961
H	-6.702126	1.349335	0.672963
H	0.906376	3.244311	0.389135
H	5.979369	0.909471	0.687494
H	3.978564	4.371038	2.745985
H	4.422183	5.116418	1.201976
H	5.626227	4.992690	2.503582
H	2.693944	-1.929448	-0.428604
H	4.059388	-2.591049	-1.354304
H	3.078462	-1.284014	-2.040099
H	1.205715	0.077414	-1.000884

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	1.792937
S1	C17	1.789799
S1	O3	1.456324
S1	O4	1.447415
S2	C16	1.749176
S2	N12	1.658512
S2	O6	1.443940
S2	O5	1.442429
O7	C25	1.207974
O8	C30	1.418317
O8	C27	1.321274
O9	C31	1.423664
O9	C28	1.317072
N10	C18	1.383186
N10	C16	1.378088
N10	C20	1.366938
N11	C17	1.328823
N11	C18	1.323017
N12	C25	1.370024
N12	H49	1.027735
N13	C25	1.379725
N13	C26	1.378928
N13	H41	1.008892
N14	C27	1.325184
N14	C26	1.320705
N15	C28	1.329819
N15	C26	1.321083
C16	C17	1.385015
C18	C21	1.405702
C19	C22	1.516421
C19	H33	1.093253
C19	H32	1.089209
C20	C23	1.355808
C20	H34	1.074946
C21	C24	1.361122
C21	H35	1.079902
C22	H38	1.089205
C22	H37	1.089165
C22	H36	1.087653
C23	C24	1.413778
C23	H39	1.079734
C24	H40	1.080951
C27	C29	1.389208
C28	C29	1.386245
C29	H42	1.078995
C30	H44	1.090411
C30	H43	1.090358
C30	H45	1.086730
C31	H48	1.091231
C31	H46	1.089233
C31	H47	1.086582

Total SCF energy

	Value	Units
Total Energy	-2272.18547258	Eh
Nuclear Repulsion	3807.14491608	Eh
Electronic Energy	-6079.33038866	Eh
One Electron Energy	-10691.67118334	Eh
Two Electron Energy	4612.34079468	Eh
Potential Energy	-4536.81330413	Eh
Kinetic Energy	2264.62783155	Eh
Virial Ratio	2.00333726
Dispersion correction	-0.030069334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.12538	-3.49920	-0.37382
y	-4.68065	5.42950	0.74884
z	3.39912	-3.60209	-0.20297
μ [Debye]			2.18906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18547258	Eh
Final Single Point Energy	-2272.21554191
Nuclear Repulsion	3807.14491608	Eh
Dispersion correction	-0.030069334	Eh

Report data

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