orthosulfamuron_CONF446_gas

Title:	orthosulfamuron_CONF446_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425888
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_CONF446_gas
S	1.562052	0.739754	2.134463
O	1.973106	2.075298	2.459768
O	1.257467	-0.227707	3.162687
O	4.195435	0.973057	-1.092448
O	0.857571	1.961351	-0.545116
O	-5.598337	0.027676	-1.309464
O	-3.438583	-1.465506	2.520596
N	2.697036	0.149577	1.102611
N	2.834911	0.822857	-2.884886
N	0.141928	0.741950	1.241432
N	-1.275485	1.223377	-0.529715
N	-3.433543	0.629519	-0.920203
N	-2.344064	-0.128132	1.030812
C	2.460408	-0.952920	0.267537
C	2.713291	-0.854949	-1.108574
C	3.292417	0.400707	-1.681608
C	1.986363	-2.151001	0.795458
C	2.546003	-1.982491	-1.906906
C	1.786747	-3.246130	-0.026719
C	2.079824	-3.173601	-1.379590
C	3.481267	1.970626	-3.484661
C	1.512585	0.546212	-3.397965
C	-0.010971	1.354962	0.033815
C	-2.393840	0.542295	-0.108790
C	-4.523915	-0.021689	-0.543087
C	-3.444047	-0.779535	1.394040
C	-4.599305	-0.764690	0.629942
C	-5.544342	0.790112	-2.504608
C	-2.253590	-1.487417	3.305762
H	3.299021	0.868281	0.706345
H	1.808118	-2.234462	1.857493
H	2.793564	-1.923941	-2.959346
H	1.426821	-4.171936	0.402165
H	1.957259	-4.039007	-2.016326
H	-0.654194	0.214294	1.611683
H	3.331473	1.935420	-4.563774
H	4.547764	1.961444	-3.281541
H	3.066515	2.908175	-3.105493
H	0.926217	1.467666	-3.424785
H	1.562591	0.144157	-4.412345
H	0.980288	-0.163396	-2.773427
H	-5.493857	-1.291045	0.924828
H	-5.341743	1.842550	-2.304237
H	-6.525835	0.690192	-2.960149
H	-4.785031	0.414171	-3.190900
H	-2.480135	-2.118208	4.160603
H	-1.979577	-0.492811	3.659749
H	-1.409886	-1.912251	2.760557
H	-1.384928	1.707457	-1.407695

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	1.677576
S1	N8	1.643538
S1	O3	1.444298
S1	O2	1.434736
O4	C16	1.220711
O5	C23	1.207159
O6	C28	1.418659
O6	C25	1.320664
O7	C29	1.421680
O7	C26	1.318982
N8	C14	1.403154
N8	H30	1.017815
N9	C21	1.447370
N9	C22	1.445105
N9	C16	1.354769
N10	C23	1.362902
N10	H35	1.024362
N11	C23	1.390639
N11	C24	1.375416
N11	H49	1.008544
N12	C25	1.324839
N12	C24	1.321734
N13	C26	1.328993
N13	C24	1.323119
C14	C15	1.402580
C14	C17	1.392414
C15	C16	1.496806
C15	C18	1.391643
C17	C19	1.383882
C17	H31	1.080118
C18	C20	1.383520
C18	H32	1.082749
C19	C20	1.386151
C19	H33	1.081945
C20	H34	1.081380
C21	H38	1.093063
C21	H36	1.090029
C21	H37	1.085706
C22	H39	1.092531
C22	H40	1.092298
C22	H41	1.084865
C25	C27	1.390587
C26	C27	1.385167
C27	H42	1.078995
C28	H45	1.090358
C28	H43	1.090331
C28	H44	1.086660
C29	H47	1.090702
C29	H48	1.090674
C29	H46	1.086266

Total SCF energy

	Value	Units
Total Energy	-1799.99544651	Eh
Nuclear Repulsion	3221.98899197	Eh
Electronic Energy	-5021.98443848	Eh
One Electron Energy	-8871.86439341	Eh
Two Electron Energy	3849.87995493	Eh
Potential Energy	-3593.43572601	Eh
Kinetic Energy	1793.44027951	Eh
Virial Ratio	2.00365508
Dispersion correction	-0.029233988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.30015	1.84310	-2.45704
y	-4.03556	2.79891	-1.23665
z	-19.09248	16.90045	-2.19203
μ [Debye]			8.94025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99544651	Eh
Final Single Point Energy	-1800.02468049
Nuclear Repulsion	3221.98899197	Eh
Dispersion correction	-0.029233988	Eh

Report data

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