orthosulfamuron_CONF416_gas

Title:	orthosulfamuron_CONF416_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425906
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_CONF416_gas
S	1.459747	0.186113	2.005627
O	1.320319	1.436732	2.709128
O	1.719885	-1.054393	2.680688
O	2.248117	1.313948	-1.714604
O	0.402126	-1.746136	-0.075376
O	-6.006412	0.333598	-0.823839
O	-3.317005	2.909349	1.951459
N	2.599598	0.398937	0.847612
N	1.646342	-0.419287	-3.019147
N	-0.012091	0.095714	1.194054
N	-1.662807	-0.842940	-0.142417
N	-3.830870	-0.258117	-0.483663
N	-2.471549	1.050833	0.933661
C	3.302905	-0.636513	0.200094
C	3.228793	-0.769818	-1.191472
C	2.328483	0.121296	-1.981551
C	4.141255	-1.470107	0.929337
C	4.063855	-1.683236	-1.827233
C	4.923720	-2.409828	0.282147
C	4.907259	-2.504493	-1.100982
C	0.889554	0.468237	-3.874523
C	1.318191	-1.821848	-3.159900
C	-0.350818	-0.888198	0.316476
C	-2.692218	0.028022	0.124129
C	-4.839901	0.567454	-0.249380
C	-3.491986	1.872957	1.155136
C	-4.736384	1.680840	0.576981
C	-6.133652	-0.806454	-1.658270
C	-2.040450	3.113202	2.543874
H	2.434254	1.209850	0.253533
H	4.194518	-1.366945	2.002745
H	4.053788	-1.749997	-2.907753
H	5.573599	-3.050325	0.863169
H	5.549278	-3.209862	-1.610692
H	-0.725107	0.789570	1.435809
H	-0.126355	0.624940	-3.500243
H	0.822418	0.028511	-4.869793
H	1.374999	1.436098	-3.953799
H	1.690024	-2.407715	-2.327760
H	0.232489	-1.941462	-3.178053
H	1.717891	-2.228607	-4.091725
H	-5.566127	2.346736	0.756688
H	-5.457954	-0.760945	-2.512830
H	-7.162174	-0.799393	-2.008959
H	-5.942084	-1.730806	-1.112524
H	-1.260221	3.255115	1.795208
H	-1.756721	2.287856	3.197938
H	-2.133961	4.018942	3.136102
H	-1.900760	-1.595300	-0.770417

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	1.683190
S1	N8	1.638766
S1	O2	1.441666
S1	O3	1.436048
O4	C16	1.224801
O5	C23	1.206868
O6	C28	1.418515
O6	C25	1.321151
O7	C29	1.422007
O7	C26	1.318657
N8	C14	1.409282
N8	H30	1.018748
N9	C22	1.447298
N9	C21	1.446408
N9	C16	1.354309
N10	C23	1.361235
N10	H35	1.023852
N11	C23	1.390664
N11	C24	1.374521
N11	H49	1.008490
N12	C25	1.324613
N12	C24	1.322050
N13	C26	1.328996
N13	C24	1.322943
C14	C15	1.399900
C14	C17	1.389066
C15	C16	1.492939
C15	C18	1.391349
C17	C19	1.383540
C17	H31	1.079669
C18	C20	1.383197
C18	H32	1.082627
C19	C20	1.386462
C19	H33	1.081742
C20	H34	1.081452
C21	H36	1.093944
C21	H37	1.090151
C21	H38	1.085678
C22	H41	1.092479
C22	H40	1.092422
C22	H39	1.083493
C25	C27	1.390402
C26	C27	1.385532
C27	H42	1.078974
C28	H45	1.090396
C28	H43	1.090372
C28	H44	1.086688
C29	H47	1.090641
C29	H46	1.090595
C29	H48	1.086206

Total SCF energy

	Value	Units
Total Energy	-1799.99329089	Eh
Nuclear Repulsion	3187.09718097	Eh
Electronic Energy	-4987.09047186	Eh
One Electron Energy	-8802.71848563	Eh
Two Electron Energy	3815.62801378	Eh
Potential Energy	-3593.44246135	Eh
Kinetic Energy	1793.44917046	Eh
Virial Ratio	2.00364890
Dispersion correction	-0.028286466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.78310	2.22291	-1.56018
y	-4.09378	3.50577	-0.58800
z	-18.36947	16.43757	-1.93189
μ [Debye]			6.48639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99329089	Eh
Final Single Point Energy	-1800.02157736
Nuclear Repulsion	3187.09718097	Eh
Dispersion correction	-0.028286466	Eh

Report data

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