orthosulfamuron_CONF393_gas

Title:	orthosulfamuron_CONF393_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425915
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_CONF393_gas
S	1.859748	0.266930	2.230351
O	1.696537	1.582731	2.793843
O	2.352276	-0.857499	2.968513
O	1.596160	1.556908	-1.367545
O	0.466645	-2.346048	1.257344
O	-5.292557	0.136924	-1.256044
O	-2.246522	3.247050	0.360728
N	2.804593	0.479289	0.889395
N	0.299563	-0.034558	-2.304907
N	0.325926	-0.087967	1.645000
N	-1.435971	-1.269074	0.712647
N	-3.361282	-0.571845	-0.272243
N	-1.835354	1.014729	0.579597
C	3.047003	-0.593023	0.002660
C	2.413495	-0.656022	-1.245431
C	1.403633	0.376786	-1.634265
C	3.968956	-1.566080	0.364914
C	2.811076	-1.642500	-2.145343
C	4.308168	-2.569607	-0.523266
C	3.750740	-2.593646	-1.793111
C	-0.584701	0.947347	-2.893581
C	-0.161794	-1.401175	-2.423171
C	-0.132592	-1.305310	1.220186
C	-2.237482	-0.221742	0.334527
C	-4.151455	0.421018	-0.653619
C	-2.624971	2.001033	0.167163
C	-3.834572	1.762020	-0.467422
C	-5.631397	-1.225547	-1.458113
C	-0.949723	3.494771	0.896337
H	2.558979	1.337417	0.399951
H	4.432167	-1.512984	1.339366
H	2.386237	-1.662576	-3.140464
H	5.032478	-3.318460	-0.232916
H	4.046997	-3.349936	-2.507118
H	-0.279432	0.719217	1.460930
H	-0.142565	1.936329	-2.845469
H	-1.548203	0.971716	-2.379457
H	-0.770033	0.695593	-3.939862
H	0.328469	-2.057812	-1.710806
H	-1.234620	-1.430225	-2.221784
H	-0.006271	-1.798281	-3.429887
H	-4.482012	2.560181	-0.796282
H	-5.714515	-1.766574	-0.515251
H	-4.901684	-1.735828	-2.087805
H	-6.596517	-1.216495	-1.957458
H	-0.168480	3.075898	0.260216
H	-0.841699	3.101737	1.907813
H	-0.848568	4.575913	0.924285
H	-1.796491	-2.180120	0.472889

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	1.679642
S1	N8	1.654083
S1	O2	1.440657
S1	O3	1.432413
O4	C16	1.225110
O5	C23	1.201500
O6	C28	1.418440
O6	C25	1.321264
O7	C29	1.424756
O7	C26	1.316529
N8	C14	1.412414
N8	H30	1.017971
N9	C22	1.447231
N9	C21	1.446581
N9	C16	1.355705
N10	C23	1.368441
N10	H35	1.025615
N11	C23	1.399180
N11	C24	1.371969
N11	H49	1.008694
N12	C25	1.324990
N12	C24	1.324261
N13	C26	1.329057
N13	C24	1.323113
C14	C15	1.401083
C14	C17	1.388548
C15	C16	1.495896
C15	C18	1.393216
C17	C19	1.382387
C17	H31	1.080250
C18	C20	1.382648
C18	H32	1.082200
C19	C20	1.387015
C19	H33	1.081531
C20	H34	1.081457
C21	H37	1.092361
C21	H38	1.091985
C21	H36	1.084382
C22	H41	1.093324
C22	H40	1.091951
C22	H39	1.085815
C25	C27	1.390457
C26	C27	1.386708
C27	H42	1.079068
C28	H44	1.090587
C28	H43	1.090233
C28	H45	1.086685
C29	H46	1.091075
C29	H47	1.090518
C29	H48	1.086223

Total SCF energy

	Value	Units
Total Energy	-1799.98976108	Eh
Nuclear Repulsion	3332.95896028	Eh
Electronic Energy	-5132.94872136	Eh
One Electron Energy	-9093.62250590	Eh
Two Electron Energy	3960.67378454	Eh
Potential Energy	-3593.43350961	Eh
Kinetic Energy	1793.44374853	Eh
Virial Ratio	2.00364997
Dispersion correction	-0.034417663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.89954	8.06828	-1.83126
y	-2.59250	2.01071	-0.58179
z	-19.54564	17.06301	-2.48263
μ [Debye]			7.97956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.98976108	Eh
Final Single Point Energy	-1800.02417875
Nuclear Repulsion	3332.95896028	Eh
Dispersion correction	-0.034417663	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License