orthosulfamuron_CONF380_gas

Title:	orthosulfamuron_CONF380_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425920
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
orthosulfamuron_CONF380_gas
S	1.781628	0.638391	2.004399
O	1.923702	2.039074	1.695927
O	2.048988	0.093764	3.302752
O	0.050682	-1.639649	-1.266805
O	0.271169	-1.925884	1.986369
O	-5.624514	-0.161474	-0.824469
O	-2.360729	3.136367	-0.598788
N	2.728580	-0.219336	0.935981
N	1.887753	-2.860714	-0.742412
N	0.202590	0.309967	1.569113
N	-1.661865	-1.030299	1.235976
N	-3.638147	-0.597758	0.205716
N	-1.993035	1.087683	0.336415
C	2.769118	0.183570	-0.421437
C	2.115798	-0.531191	-1.426846
C	1.256426	-1.727683	-1.137752
C	3.495468	1.324529	-0.748720
C	2.182001	-0.078179	-2.739934
C	3.558381	1.761041	-2.059764
C	2.901329	1.059649	-3.060346
C	1.116684	-4.030743	-0.386001
C	3.314908	-3.073489	-0.805738
C	-0.335192	-0.947249	1.618426
C	-2.453397	-0.132378	0.561120
C	-4.424846	0.244181	-0.445086
C	-2.787844	1.915906	-0.330941
C	-4.052926	1.547077	-0.757675
C	-6.012591	-1.491797	-0.522293
C	-1.043451	3.500527	-0.210558
H	2.646092	-1.214732	1.114324
H	4.013905	1.860924	0.032516
H	1.657535	-0.624004	-3.513415
H	4.128429	2.648159	-2.300740
H	2.948939	1.397863	-4.086639
H	-0.345436	1.043488	1.106347
H	0.063012	-3.783478	-0.334570
H	1.433768	-4.403682	0.588332
H	1.257751	-4.823374	-1.125138
H	3.544641	-3.897759	-1.485816
H	3.838472	-2.193455	-1.167365
H	3.716670	-3.336530	0.176056
H	-4.700732	2.220716	-1.296782
H	-5.351414	-2.222263	-0.989270
H	-7.016587	-1.602401	-0.923439
H	-6.028392	-1.675290	0.552404
H	-0.909913	3.464491	0.871534
H	-0.911196	4.524498	-0.548787
H	-0.289692	2.868339	-0.682391
H	-2.037436	-1.965430	1.274972

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	N10	1.670538
S1	N8	1.665512
S1	O2	1.441268
S1	O3	1.433116
O4	C16	1.215822
O5	C23	1.208628
O6	C28	1.418335
O6	C25	1.322003
O7	C29	1.420759
O7	C26	1.320490
N8	C14	1.416531
N8	H30	1.014605
N9	C21	1.445871
N9	C22	1.444318
N9	C16	1.355960
N10	C23	1.368296
N10	H35	1.025933
N11	C23	1.383194
N11	C24	1.374124
N11	H49	1.008486
N12	C25	1.323367
N12	C24	1.321561
N13	C26	1.327795
N13	C24	1.323244
C14	C15	1.395907
C14	C17	1.391577
C15	C16	1.501229
C15	C18	1.390612
C17	C19	1.383234
C17	H31	1.080197
C18	C20	1.383745
C18	H32	1.082249
C19	C20	1.387383
C19	H33	1.081667
C20	H34	1.081634
C21	H38	1.092926
C21	H37	1.090390
C21	H36	1.083517
C22	H39	1.093025
C22	H41	1.092942
C22	H40	1.085980
C25	C27	1.390530
C26	C27	1.385124
C27	H42	1.078925
C28	H45	1.090364
C28	H43	1.090322
C28	H44	1.086812
C29	H48	1.091073
C29	H46	1.090896
C29	H47	1.086465

Total SCF energy

	Value	Units
Total Energy	-1799.99144779	Eh
Nuclear Repulsion	3277.83287137	Eh
Electronic Energy	-5077.82431916	Eh
One Electron Energy	-8984.31583513	Eh
Two Electron Energy	3906.49151597	Eh
Potential Energy	-3593.43564910	Eh
Kinetic Energy	1793.44420131	Eh
Virial Ratio	2.00365066
Dispersion correction	-0.031082976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.13343	-2.33474	-0.20130
y	-10.17032	9.42860	-0.74171
z	-12.59660	10.70314	-1.89346
μ [Debye]			5.19414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99144779	Eh
Final Single Point Energy	-1800.02253077
Nuclear Repulsion	3277.83287137	Eh
Dispersion correction	-0.031082976	Eh

Report data

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