sulfosulfuron_CONF257_gas

Title:	sulfosulfuron_CONF257_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425785
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_CONF257_gas
S	-0.619376	-2.724510	-0.128842
S	-0.980684	0.268321	-2.023841
O	-0.780488	-3.639720	-1.238410
O	0.594431	-1.931299	0.022930
O	-1.695122	1.279987	-2.762292
O	-0.320013	-0.826929	-2.685834
O	-1.147859	2.364955	0.045742
O	5.130501	2.484336	2.589995
O	4.379875	-0.494019	-0.889989
N	-3.301471	0.132184	-0.466303
N	-3.045045	-1.794788	0.639682
N	0.223256	0.972277	-1.114527
N	1.032969	2.293729	0.617943
N	3.078438	2.393981	1.597301
N	2.702467	0.884830	-0.179042
C	-2.083517	-0.394542	-0.839772
C	-1.980129	-1.570800	-0.127759
C	-3.848353	-0.760439	0.435963
C	-0.888486	-3.632626	1.397433
C	-3.941707	1.287242	-0.813664
C	-5.103255	-0.488050	1.004608
C	-0.607327	-2.823212	2.646853
C	-5.154208	1.551666	-0.265996
C	-5.748626	0.658884	0.654011
C	-0.048028	1.903807	-0.149914
C	2.329365	1.826928	0.668119
C	4.327697	1.959426	1.680044
C	3.955778	0.450903	-0.078486
C	4.842095	0.967262	0.855310
C	4.621005	3.503279	3.434359
C	3.465803	-1.073265	-1.818080
H	-1.907588	-4.015828	1.366469
H	-0.206773	-4.481242	1.299309
H	-3.443123	1.938214	-1.509515
H	-5.513058	-1.199935	1.705630
H	-1.302336	-1.992441	2.751083
H	0.407617	-2.432196	2.648687
H	-0.723612	-3.460202	3.523069
H	-5.654654	2.466566	-0.545273
H	-6.714919	0.892053	1.078778
H	0.811676	2.992520	1.311074
H	5.860050	0.618771	0.935896
H	5.443666	3.781028	4.087794
H	3.782463	3.150602	4.035487
H	4.297730	4.376332	2.866600
H	3.086505	-0.334155	-2.525208
H	2.628082	-1.554533	-1.314923
H	4.038678	-1.819789	-2.360958
H	1.141641	0.512673	-1.098353

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	1.796277
S1	C17	1.784011
S1	O4	1.457925
S1	O3	1.447310
S2	C16	1.748613
S2	N12	1.664896
S2	O5	1.441943
S2	O6	1.440241
O7	C25	1.208539
O8	C30	1.418020
O8	C27	1.322133
O9	C31	1.425625
O9	C28	1.315778
N10	C18	1.382006
N10	C16	1.378525
N10	C20	1.365548
N11	C17	1.331609
N11	C18	1.325399
N12	C25	1.368145
N12	H49	1.027097
N13	C25	1.382099
N13	C26	1.378791
N13	H41	1.008816
N14	C27	1.325267
N14	C26	1.321378
N15	C28	1.330110
N15	C26	1.320771
C16	C17	1.378853
C18	C21	1.404397
C19	C22	1.515009
C19	H33	1.092936
C19	H32	1.089207
C20	C23	1.356473
C20	H34	1.075434
C21	C24	1.361940
C21	H35	1.079885
C22	H38	1.089510
C22	H36	1.088155
C22	H37	1.087662
C23	C24	1.413084
C23	H39	1.079576
C24	H40	1.080980
C27	C29	1.388950
C28	C29	1.387141
C29	H42	1.078968
C30	H45	1.090449
C30	H44	1.090362
C30	H43	1.086689
C31	H46	1.090954
C31	H47	1.089294
C31	H48	1.086370

Total SCF energy

	Value	Units
Total Energy	-2272.18523278	Eh
Nuclear Repulsion	3820.26377069	Eh
Electronic Energy	-6092.44900347	Eh
One Electron Energy	-10717.98487788	Eh
Two Electron Energy	4625.53587441	Eh
Potential Energy	-4536.80701287	Eh
Kinetic Energy	2264.62178009	Eh
Virial Ratio	2.00333983
Dispersion correction	-0.029697311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.06637	-6.47945	-0.41308
y	-1.06421	2.03138	0.96717
z	17.47112	-15.01336	2.45776
μ [Debye]			6.79505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18523278	Eh
Final Single Point Energy	-2272.21493009
Nuclear Repulsion	3820.26377069	Eh
Dispersion correction	-0.029697311	Eh

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