orthosulfamuron_CONF381_gas

Title:	orthosulfamuron_CONF381_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425919
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_CONF381_gas
S	1.805701	0.568188	2.129219
O	1.950739	1.983742	1.900659
O	2.154453	-0.063116	3.366540
O	-0.080630	-1.941602	-1.056499
O	0.166352	-1.944916	2.219696
O	-5.430974	-0.071159	-1.067288
O	-1.964967	3.017414	-0.886871
N	2.668320	-0.230137	0.940479
N	1.931506	-2.865108	-0.580381
N	0.199197	0.290563	1.770209
N	-1.696177	-0.984989	1.371550
N	-3.562930	-0.530401	0.156611
N	-1.825163	1.058888	0.273855
C	2.509543	0.200640	-0.398681
C	1.798190	-0.551240	-1.337891
C	1.128441	-1.846835	-0.989775
C	3.077955	1.413286	-0.779151
C	1.636814	-0.058765	-2.628318
C	2.918076	1.885771	-2.069782
C	2.193061	1.152848	-2.998624
C	1.311449	-4.104021	-0.157562
C	3.335153	-2.966507	-0.919747
C	-0.383093	-0.951284	1.811238
C	-2.379907	-0.106603	0.564337
C	-4.238219	0.293148	-0.629113
C	-2.502146	1.863217	-0.536746
C	-3.753114	1.533129	-1.030793
C	-5.933092	-1.339769	-0.679869
C	-0.640855	3.310238	-0.460953
H	2.614596	-1.233386	1.089310
H	3.648670	1.978798	-0.057562
H	1.064521	-0.635011	-3.343568
H	3.367837	2.828423	-2.351594
H	2.065126	1.521225	-4.007432
H	-0.301600	1.017123	1.244189
H	0.383882	-3.904499	0.367810
H	1.986030	-4.619357	0.524856
H	1.105501	-4.763059	-1.005048
H	3.724657	-2.026980	-1.300927
H	3.923511	-3.251063	-0.045795
H	3.492004	-3.727042	-1.689849
H	-4.307779	2.187384	-1.685307
H	-5.289443	-2.151161	-1.020538
H	-6.907638	-1.425922	-1.153241
H	-6.046385	-1.417464	0.401806
H	-0.567211	3.392819	0.624325
H	-0.397045	4.271718	-0.904433
H	0.074192	2.563211	-0.810263
H	-2.116341	-1.900327	1.429620

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	N8	1.671687
S1	N10	1.669377
S1	O2	1.441204
S1	O3	1.432179
O4	C16	1.214613
O5	C23	1.206662
O6	C28	1.418304
O6	C25	1.321886
O7	C29	1.421416
O7	C26	1.320348
N8	C14	1.415672
N8	H30	1.015650
N9	C21	1.448500
N9	C22	1.447645
N9	C16	1.359925
N10	C23	1.372199
N10	H35	1.027319
N11	C23	1.385154
N11	C24	1.375006
N11	H49	1.008838
N12	C25	1.323484
N12	C24	1.321132
N13	C26	1.327526
N13	C24	1.323061
C14	C15	1.397663
C14	C17	1.392250
C15	C16	1.499438
C15	C18	1.390603
C17	C19	1.383666
C17	H31	1.079912
C18	C20	1.383670
C18	H32	1.082202
C19	C20	1.387649
C19	H33	1.081802
C20	H34	1.081556
C21	H38	1.093151
C21	H37	1.089185
C21	H36	1.084530
C22	H41	1.093651
C22	H40	1.091297
C22	H39	1.086150
C25	C27	1.390765
C26	C27	1.384905
C27	H42	1.078931
C28	H45	1.090364
C28	H43	1.090274
C28	H44	1.086850
C29	H48	1.091494
C29	H46	1.090904
C29	H47	1.086537

Total SCF energy

	Value	Units
Total Energy	-1799.99031566	Eh
Nuclear Repulsion	3315.63787147	Eh
Electronic Energy	-5115.62818713	Eh
One Electron Energy	-9059.70674812	Eh
Two Electron Energy	3944.07856099	Eh
Potential Energy	-3593.43433152	Eh
Kinetic Energy	1793.44401586	Eh
Virial Ratio	2.00365013
Dispersion correction	-0.032728967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.32961	-2.50795	-0.17834
y	-9.44158	8.86636	-0.57522
z	-13.80322	11.66023	-2.14299
μ [Debye]			5.65805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99031566	Eh
Final Single Point Energy	-1800.02304463
Nuclear Repulsion	3315.63787147	Eh
Dispersion correction	-0.032728967	Eh

Report data

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