orthosulfamuron_CONF440_gas

Title:	orthosulfamuron_CONF440_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425894
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_CONF440_gas
S	1.528827	0.873242	1.988138
O	1.745866	2.274000	2.216356
O	1.305884	-0.044644	3.080417
O	4.178274	1.183344	-1.219519
O	0.779715	1.793446	-0.800173
O	-5.789918	0.139252	-1.050531
O	-3.452681	-1.283809	2.701240
N	2.776632	0.365561	1.052235
N	2.879365	0.618317	-2.975625
N	0.155947	0.624961	1.053291
N	-1.348530	1.058670	-0.660531
N	-3.564321	0.597854	-0.858918
N	-2.383089	-0.126470	1.051031
C	2.754150	-0.847700	0.344830
C	3.022324	-0.857643	-1.031220
C	3.388706	0.410208	-1.738016
C	2.490092	-2.045356	1.003052
C	3.078231	-2.077134	-1.699128
C	2.512803	-3.242325	0.308823
C	2.821177	-3.267395	-1.042370
C	3.321311	1.793168	-3.695735
C	1.629030	0.065854	-3.444152
C	-0.059846	1.206948	-0.160836
C	-2.474369	0.481772	-0.120340
C	-4.665599	0.053469	-0.362981
C	-3.495868	-0.668490	1.535386
C	-4.702693	-0.611393	0.857835
C	-5.774895	0.826529	-2.291593
C	-2.218416	-1.337566	3.404680
H	3.261401	1.126509	0.580587
H	2.299002	-2.041911	2.065971
H	3.335801	-2.090045	-2.750755
H	2.315922	-4.164995	0.838323
H	2.872461	-4.205502	-1.577755
H	-0.632988	0.144474	1.496193
H	3.193422	1.620813	-4.764499
H	4.370102	1.993537	-3.499046
H	2.742537	2.676212	-3.412427
H	1.221608	-0.655505	-2.743594
H	0.892669	0.864415	-3.561266
H	1.755998	-0.426121	-4.411048
H	-5.607499	-1.048547	1.251043
H	-5.478734	1.869275	-2.173340
H	-6.794511	0.779353	-2.664624
H	-5.103108	0.353155	-3.008327
H	-2.423668	-1.895692	4.313832
H	-1.855461	-0.343844	3.671181
H	-1.445360	-1.854395	2.834153
H	-1.493690	1.504007	-1.553829

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	1.679399
S1	N8	1.640327
S1	O3	1.444054
S1	O2	1.435727
O4	C16	1.220654
O5	C23	1.207309
O6	C28	1.418735
O6	C25	1.320673
O7	C29	1.421664
O7	C26	1.318976
N8	C14	1.404610
N8	H30	1.018084
N9	C21	1.447118
N9	C22	1.445016
N9	C16	1.354405
N10	C23	1.363591
N10	H35	1.024426
N11	C23	1.390104
N11	C24	1.375548
N11	H49	1.008651
N12	C25	1.324810
N12	C24	1.321729
N13	C26	1.329159
N13	C24	1.323027
C14	C15	1.401974
C14	C17	1.391892
C15	C16	1.497078
C15	C18	1.391541
C17	C19	1.383909
C17	H31	1.079965
C18	C20	1.383521
C18	H32	1.082787
C19	C20	1.386162
C19	H33	1.081874
C20	H34	1.081347
C21	H38	1.093165
C21	H36	1.090100
C21	H37	1.085724
C22	H40	1.092540
C22	H41	1.092267
C22	H39	1.084958
C25	C27	1.390615
C26	C27	1.385194
C27	H42	1.079069
C28	H45	1.090453
C28	H43	1.090419
C28	H44	1.086736
C29	H47	1.090982
C29	H48	1.090976
C29	H46	1.086366

Total SCF energy

	Value	Units
Total Energy	-1799.99595604	Eh
Nuclear Repulsion	3196.80975267	Eh
Electronic Energy	-4996.80570871	Eh
One Electron Energy	-8821.64961886	Eh
Two Electron Energy	3824.84391015	Eh
Potential Energy	-3593.43376094	Eh
Kinetic Energy	1793.43780490	Eh
Virial Ratio	2.00365675
Dispersion correction	-0.028541695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.61586	1.30417	-2.31169
y	-5.81040	4.27514	-1.53526
z	-18.19060	16.21086	-1.97974
μ [Debye]			8.66463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99595604	Eh
Final Single Point Energy	-1800.02449773
Nuclear Repulsion	3196.80975267	Eh
Dispersion correction	-0.028541695	Eh

Report data

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