orthosulfamuron_CONF398_gas

Title:	orthosulfamuron_CONF398_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425910
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_CONF398_gas
S	1.809975	0.980752	2.013481
O	1.757878	2.389305	1.713422
O	2.314052	0.463643	3.250176
O	0.096230	-1.984509	-0.928394
O	0.516917	-1.708531	2.328618
O	-5.285113	-0.859543	-0.997494
O	-2.332566	2.727205	-0.992449
N	2.689520	0.234227	0.802578
N	2.248966	-2.548936	-0.510491
N	0.230660	0.486034	1.778427
N	-1.478453	-1.056302	1.490622
N	-3.382108	-0.956672	0.253754
N	-1.903846	0.880452	0.277140
C	2.377954	0.560583	-0.539474
C	1.714475	-0.335312	-1.383524
C	1.275956	-1.695889	-0.931964
C	2.739470	1.815962	-1.020733
C	1.381961	0.059456	-2.674901
C	2.415814	2.188618	-2.313571
C	1.729194	1.314068	-3.143655
C	1.847284	-3.837070	0.017584
C	3.626981	-2.468158	-0.949015
C	-0.173900	-0.820849	1.891619
C	-2.279500	-0.336936	0.634433
C	-4.166592	-0.292444	-0.579451
C	-2.689256	1.525564	-0.577193
C	-3.871384	0.982037	-1.051495
C	-5.586912	-2.168922	-0.543092
C	-1.073018	3.243134	-0.584440
H	2.776544	-0.758244	1.001051
H	3.277406	2.494821	-0.375857
H	0.842850	-0.629203	-3.312221
H	2.705742	3.166525	-2.674113
H	1.469496	1.606151	-4.152094
H	-0.378034	1.108240	1.233108
H	0.950531	-3.737843	0.620097
H	2.644827	-4.217870	0.654208
H	1.662162	-4.562800	-0.778785
H	4.307737	-2.608929	-0.107992
H	3.842859	-3.245097	-1.687785
H	3.846286	-1.508256	-1.407543
H	-4.513107	1.506522	-1.742296
H	-6.529139	-2.433135	-1.015963
H	-5.701348	-2.205292	0.540671
H	-4.818835	-2.885633	-0.834945
H	-0.249252	2.596662	-0.891670
H	-1.022214	3.396673	0.494442
H	-0.975644	4.204360	-1.081731
H	-1.761903	-2.018552	1.599113

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	1.672479
S1	N10	1.671596
S1	O2	1.441101
S1	O3	1.432100
O4	C16	1.214524
O5	C23	1.206721
O6	C28	1.418463
O6	C25	1.321912
O7	C29	1.420956
O7	C26	1.320457
N8	C14	1.415869
N8	H30	1.015856
N9	C21	1.448965
N9	C22	1.448362
N9	C16	1.360910
N10	C23	1.372743
N10	H35	1.027142
N11	C23	1.384953
N11	C24	1.375581
N11	H49	1.008979
N12	C25	1.323195
N12	C24	1.320884
N13	C26	1.327751
N13	C24	1.323181
C14	C15	1.398303
C14	C17	1.392221
C15	C16	1.499125
C15	C18	1.390706
C17	C19	1.383855
C17	H31	1.079856
C18	C20	1.383601
C18	H32	1.082159
C19	C20	1.387561
C19	H33	1.081828
C20	H34	1.081529
C21	H38	1.093233
C21	H37	1.089208
C21	H36	1.084912
C22	H40	1.093626
C22	H39	1.091130
C22	H41	1.086165
C25	C27	1.390782
C26	C27	1.384850
C27	H42	1.078934
C28	H44	1.090395
C28	H45	1.090319
C28	H43	1.086834
C29	H46	1.091287
C29	H47	1.090936
C29	H48	1.086617

Total SCF energy

	Value	Units
Total Energy	-1799.98990769	Eh
Nuclear Repulsion	3328.90243997	Eh
Electronic Energy	-5128.89234766	Eh
One Electron Energy	-9086.18898658	Eh
Two Electron Energy	3957.29663892	Eh
Potential Energy	-3593.43239450	Eh
Kinetic Energy	1793.44248681	Eh
Virial Ratio	2.00365076
Dispersion correction	-0.033224107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.90851	-3.09830	-0.18979
y	-9.75898	9.06422	-0.69476
z	-13.59400	11.44375	-2.15025
μ [Debye]			5.76393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.98990769	Eh
Final Single Point Energy	-1800.0231318
Nuclear Repulsion	3328.90243997	Eh
Dispersion correction	-0.033224107	Eh

Report data

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