orthosulfamuron_CONF384_gas

Title:	orthosulfamuron_CONF384_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425916
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_CONF384_gas
S	1.802833	0.578458	2.111353
O	1.955641	1.990672	1.867915
O	2.134077	-0.038152	3.360852
O	-0.070447	-1.953160	-1.072787
O	0.166963	-1.930709	2.195193
O	-5.460791	-0.061074	-1.045337
O	-2.009864	3.044638	-0.875287
N	2.673759	-0.237338	0.941369
N	1.932087	-2.881086	-0.565532
N	0.198295	0.301972	1.737596
N	-1.697179	-0.976438	1.345843
N	-3.576872	-0.520894	0.153417
N	-1.844589	1.075369	0.264567
C	2.528117	0.182137	-0.403351
C	1.816563	-0.571755	-1.340820
C	1.137963	-1.862489	-0.991830
C	3.107894	1.387353	-0.789477
C	1.663644	-0.086041	-2.634770
C	2.957543	1.852125	-2.083928
C	2.230092	1.118954	-3.010518
C	1.301780	-4.115475	-0.145165
C	3.339245	-2.990938	-0.887352
C	-0.384258	-0.938631	1.784254
C	-2.391530	-0.094656	0.552137
C	-4.265287	0.305973	-0.616970
C	-2.536146	1.883934	-0.529530
C	-3.791510	1.552605	-1.011518
C	-5.950315	-1.337092	-0.665839
C	-0.683320	3.343199	-0.461812
H	2.609087	-1.238997	1.097979
H	3.679537	1.953571	-0.069162
H	1.089845	-0.662775	-3.348345
H	3.416287	2.788994	-2.370168
H	2.108189	1.482007	-4.021895
H	-0.303154	1.031257	1.217030
H	1.108623	-4.779179	-0.991776
H	0.366105	-3.910383	0.362463
H	1.963035	-4.627896	0.551538
H	3.914756	-3.276459	-0.005304
H	3.501375	-3.754339	-1.653476
H	3.738700	-2.054664	-1.265847
H	-4.357389	2.210623	-1.652491
H	-5.307317	-2.140580	-1.025924
H	-6.931271	-1.423076	-1.125813
H	-6.046991	-1.428655	0.416317
H	-0.597399	3.414919	0.623325
H	-0.452265	4.311210	-0.897789
H	0.033400	2.605579	-0.827155
H	-2.114181	-1.893211	1.403672

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	1.671197
S1	N10	1.670533
S1	O2	1.441166
S1	O3	1.432194
O4	C16	1.214508
O5	C23	1.207035
O6	C28	1.418406
O6	C25	1.321912
O7	C29	1.421203
O7	C26	1.320513
N8	C14	1.416137
N8	H30	1.015889
N9	C21	1.448348
N9	C22	1.447663
N9	C16	1.360111
N10	C23	1.371365
N10	H35	1.026789
N11	C23	1.384700
N11	C24	1.374639
N11	H49	1.008815
N12	C25	1.323299
N12	C24	1.321246
N13	C26	1.327636
N13	C24	1.323178
C14	C15	1.397680
C14	C17	1.392042
C15	C16	1.499429
C15	C18	1.390543
C17	C19	1.383554
C17	H31	1.079922
C18	C20	1.383497
C18	H32	1.082154
C19	C20	1.387550
C19	H33	1.081713
C20	H34	1.081458
C21	H36	1.092961
C21	H38	1.088682
C21	H37	1.084083
C22	H40	1.093624
C22	H39	1.091212
C22	H41	1.086016
C25	C27	1.390764
C26	C27	1.384930
C27	H42	1.078913
C28	H45	1.090317
C28	H43	1.090275
C28	H44	1.086850
C29	H48	1.091442
C29	H46	1.090893
C29	H47	1.086512

Total SCF energy

	Value	Units
Total Energy	-1799.99046775	Eh
Nuclear Repulsion	3310.93680640	Eh
Electronic Energy	-5110.92727415	Eh
One Electron Energy	-9050.31789606	Eh
Two Electron Energy	3939.39062191	Eh
Potential Energy	-3593.43742496	Eh
Kinetic Energy	1793.44695721	Eh
Virial Ratio	2.00364857
Dispersion correction	-0.032486862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.31824	-2.50180	-0.18356
y	-9.55533	8.97568	-0.57965
z	-13.61512	11.50430	-2.11083
μ [Debye]			5.58344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99046775	Eh
Final Single Point Energy	-1800.02295461
Nuclear Repulsion	3310.9368064	Eh
Dispersion correction	-0.032486862	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License