sulfosulfuron_CONF238_gas

Title:	sulfosulfuron_CONF238_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425801
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N6O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
sulfosulfuron_CONF238_gas
S	-0.730604	-1.672066	2.003109
S	-1.288618	1.598706	0.506759
O	-0.727420	-3.119337	1.974083
O	0.470652	-0.923447	1.659494
O	-0.939525	1.716119	1.903242
O	-2.019701	2.651541	-0.154303
O	-0.792443	0.835933	-2.266555
O	4.127145	1.061907	1.661945
O	5.871753	-0.369760	-2.392950
N	-3.247514	-0.062208	-0.571871
N	-2.925300	-2.009537	0.482695
N	0.157308	1.350218	-0.268934
N	1.442004	0.608254	-2.059327
N	2.767058	0.862537	-0.163684
N	3.650894	0.123013	-2.224523
C	-2.173940	0.105914	0.275063
C	-2.016170	-1.127472	0.884604
C	-3.672115	-1.367928	-0.400940
C	-1.309259	-1.133135	3.612131
C	-3.843579	0.773105	-1.474344
C	-4.768196	-1.842924	-1.142315
C	-2.547193	-1.882573	4.065303
C	-4.899281	0.314564	-2.190834
C	-5.376615	-1.006055	-2.026552
C	0.192065	0.930295	-1.572929
C	2.671188	0.533300	-1.439250
C	3.972320	0.759593	0.389026
C	4.847567	0.035244	-1.662810
C	5.083753	0.347573	-0.330080
C	2.984823	1.426081	2.428289
C	5.638735	-0.730491	-3.744739
H	-0.459008	-1.316154	4.274589
H	-1.458491	-0.055684	3.550118
H	-3.436788	1.762938	-1.576082
H	-5.082386	-2.864686	-0.988863
H	-3.386982	-1.729732	3.388963
H	-2.845590	-1.523131	5.049312
H	-2.359950	-2.951562	4.135553
H	-5.364024	0.981810	-2.901029
H	-6.218435	-1.348721	-2.611596
H	1.441729	0.310330	-3.023284
H	6.061760	0.265450	0.118213
H	2.521824	2.340413	2.053769
H	3.355441	1.604117	3.434099
H	2.242431	0.629152	2.449163
H	5.257539	0.107597	-4.328797
H	4.935338	-1.559673	-3.826505
H	6.605130	-1.036100	-4.136802
H	1.002032	1.226407	0.301499

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	C19	1.792830
S1	C17	1.788943
S1	O4	1.456543
S1	O3	1.447566
S2	C16	1.750973
S2	N12	1.659563
S2	O5	1.444236
S2	O6	1.442202
O7	C25	1.208005
O8	C30	1.422957
O8	C27	1.317455
O9	C31	1.418364
O9	C28	1.321397
N10	C18	1.383621
N10	C16	1.377724
N10	C20	1.366565
N11	C17	1.328942
N11	C18	1.322953
N12	C25	1.370382
N12	H49	1.026782
N13	C25	1.379363
N13	C26	1.378770
N13	H41	1.008946
N14	C27	1.329941
N14	C26	1.320855
N15	C28	1.324859
N15	C26	1.320914
C16	C17	1.384801
C18	C21	1.405934
C19	C22	1.516411
C19	H32	1.093286
C19	H33	1.089503
C20	C23	1.355774
C20	H34	1.074988
C21	C24	1.361028
C21	H35	1.079935
C22	H37	1.089272
C22	H36	1.089055
C22	H38	1.087535
C23	C24	1.413814
C23	H39	1.079620
C24	H40	1.080906
C27	C29	1.386419
C28	C29	1.389065
C29	H42	1.078985
C30	H43	1.091163
C30	H45	1.089347
C30	H44	1.086604
C31	H47	1.090411
C31	H46	1.090333
C31	H48	1.086752

Total SCF energy

	Value	Units
Total Energy	-2272.18523894	Eh
Nuclear Repulsion	3811.30702906	Eh
Electronic Energy	-6083.49226801	Eh
One Electron Energy	-10700.03446342	Eh
Two Electron Energy	4616.54219541	Eh
Potential Energy	-4536.80873445	Eh
Kinetic Energy	2264.62349551	Eh
Virial Ratio	2.00333907
Dispersion correction	-0.030060252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.89859	-3.23280	-0.33422
y	-4.36742	4.55385	0.18643
z	4.79733	-5.49556	-0.69823
μ [Debye]			2.02385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18523894	Eh
Final Single Point Energy	-2272.21529919
Nuclear Repulsion	3811.30702906	Eh
Dispersion correction	-0.030060252	Eh

Report data

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