orthosulfamuron_CONF422_gas

Title:	orthosulfamuron_CONF422_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425902
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_CONF422_gas
S	0.662324	-1.612274	1.639476
O	0.278865	-1.327103	2.999708
O	0.640034	-2.943526	1.099487
O	2.839744	1.500229	0.450460
O	0.477443	-0.872308	-1.300198
O	-3.970251	1.137326	2.679051
O	-5.531154	2.254294	-1.548941
N	2.150180	-0.975973	1.390196
N	2.859810	1.458939	-1.801001
N	-0.403617	-0.629119	0.783655
N	-1.496047	0.198255	-1.090414
N	-2.721669	0.658296	0.829896
N	-3.508118	1.226901	-1.321388
C	3.065578	-1.414824	0.413284
C	3.552970	-0.517959	-0.544667
C	3.040214	0.883334	-0.588522
C	3.557391	-2.713572	0.455647
C	4.583168	-0.925753	-1.386797
C	4.543680	-3.115131	-0.427402
C	5.077874	-2.216384	-1.337914
C	2.509703	2.861271	-1.844323
C	2.614105	0.738775	-3.032107
C	-0.399484	-0.479641	-0.569471
C	-2.620202	0.711892	-0.488225
C	-3.824099	1.168737	1.368774
C	-4.602158	1.729992	-0.769630
C	-4.829276	1.735387	0.601992
C	-2.936720	0.569872	3.473682
C	-5.323893	2.242421	-2.952142
H	2.220663	0.019186	1.597575
H	3.182394	-3.403144	1.196907
H	5.006360	-0.219260	-2.089486
H	4.917735	-4.129042	-0.380298
H	5.877264	-2.516601	-2.001499
H	-1.193147	-0.237530	1.305375
H	2.965390	3.399310	-1.018846
H	1.427175	3.010832	-1.795190
H	2.870565	3.287431	-2.780726
H	3.349694	1.003408	-3.795212
H	2.629632	-0.334013	-2.881290
H	1.623147	0.994754	-3.413338
H	-5.724994	2.149180	1.038632
H	-1.995045	1.108711	3.362143
H	-2.771020	-0.482748	3.241423
H	-3.276637	0.657255	4.501683
H	-5.223424	1.227546	-3.337827
H	-4.438013	2.811274	-3.235767
H	-6.206495	2.707886	-3.382475
H	-1.483906	0.281740	-2.095402

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	1.683821
S1	N8	1.637295
S1	O2	1.441733
S1	O3	1.436773
O4	C16	1.224839
O5	C23	1.207125
O6	C28	1.421840
O6	C25	1.318777
O7	C29	1.418475
O7	C26	1.321080
N8	C14	1.408865
N8	H30	1.018978
N9	C22	1.447283
N9	C21	1.446024
N9	C16	1.354242
N10	C23	1.361364
N10	H35	1.024154
N11	C23	1.390459
N11	C24	1.374838
N11	H49	1.008523
N12	C25	1.329019
N12	C24	1.323107
N13	C26	1.324561
N13	C24	1.322040
C14	C15	1.399853
C14	C17	1.389396
C15	C16	1.492804
C15	C18	1.391685
C17	C19	1.383398
C17	H31	1.079629
C18	C20	1.383059
C18	H32	1.082587
C19	C20	1.386413
C19	H33	1.081735
C20	H34	1.081434
C21	H37	1.093915
C21	H38	1.090268
C21	H36	1.085610
C22	H39	1.092452
C22	H41	1.092181
C22	H40	1.083449
C25	C27	1.385434
C26	C27	1.390309
C27	H42	1.078976
C28	H43	1.090660
C28	H44	1.090601
C28	H45	1.086262
C29	H47	1.090330
C29	H46	1.090329
C29	H48	1.086660

Total SCF energy

	Value	Units
Total Energy	-1799.99355787	Eh
Nuclear Repulsion	3170.65004486	Eh
Electronic Energy	-4970.64360273	Eh
One Electron Energy	-8769.94102085	Eh
Two Electron Energy	3799.29741812	Eh
Potential Energy	-3593.43975420	Eh
Kinetic Energy	1793.44619633	Eh
Virial Ratio	2.00365072
Dispersion correction	-0.027863981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.70930	-4.47952	-0.77022
y	10.77911	-9.46224	1.31687
z	-14.87656	12.97457	-1.90199
μ [Debye]			6.19748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99355787	Eh
Final Single Point Energy	-1800.02142185
Nuclear Repulsion	3170.65004486	Eh
Dispersion correction	-0.027863981	Eh

Report data

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