sulfosulfuron_CONF250_octanol

Title:	sulfosulfuron_CONF250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425746
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_CONF250_octanol
S	-0.643753	-0.670013	-2.426112
S	-1.426960	1.867283	0.004295
O	-1.159282	-0.203032	-3.706008
O	0.511873	-0.003691	-1.835951
O	-2.242523	2.649371	0.906010
O	-1.026546	2.421127	-1.269695
O	-0.998137	0.218391	2.375224
O	3.985923	2.047880	-0.980426
O	5.444160	-1.637629	1.432101
N	-3.382032	-0.100573	0.345816
N	-2.871286	-1.582219	-1.248019
N	-0.004954	1.439290	0.745339
N	1.223484	-0.032873	2.063164
N	2.593093	1.033707	0.520537
N	3.334624	-0.828617	1.762121
C	-2.242605	0.353294	-0.287135
C	-1.975897	-0.600950	-1.247918
C	-3.727674	-1.281886	-0.279308
C	-0.298199	-2.420718	-2.525709
C	-4.102764	0.387060	1.400189
C	-4.860474	-1.992635	0.147770
C	0.260498	-2.985820	-1.235826
C	-5.196536	-0.297953	1.817726
C	-5.589524	-1.499699	1.187691
C	0.007757	0.531739	1.772397
C	2.436602	0.071913	1.411385
C	3.774374	1.102520	-0.085601
C	4.506445	-0.753516	1.145826
C	4.801395	0.216212	0.194750
C	2.939765	2.970670	-1.276264
C	5.153738	-2.675362	2.363694
H	-1.215498	-2.916401	-2.841778
H	0.421956	-2.495812	-3.345279
H	-3.771562	1.301501	1.859213
H	-5.115783	-2.912037	-0.359687
H	0.438547	-4.052168	-1.371214
H	-0.430233	-2.875040	-0.400291
H	1.208932	-2.523271	-0.968626
H	-5.760554	0.095638	2.650621
H	-6.466205	-2.026448	1.538121
H	1.189202	-0.739186	2.787789
H	5.760986	0.269429	-0.298887
H	3.355621	3.660883	-2.005623
H	2.631450	3.530063	-0.392584
H	2.074418	2.472250	-1.713986
H	4.911098	-2.279784	3.350061
H	6.060909	-3.270726	2.430828
H	4.335757	-3.308709	2.018823
H	0.876488	1.610214	0.240282

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	1.787259
S1	C17	1.779752
S1	O4	1.458680
S1	O3	1.456700
S2	C16	1.744239
S2	N12	1.659646
S2	O6	1.445726
S2	O5	1.445647
O7	C25	1.213841
O8	C30	1.426011
O8	C27	1.318776
O9	C31	1.424465
O9	C28	1.320196
N10	C18	1.380489
N10	C16	1.380187
N10	C20	1.367093
N11	C17	1.328386
N11	C18	1.327404
N12	C25	1.370642
N12	H49	1.030164
N13	C26	1.381105
N13	C25	1.371614
N13	H41	1.012489
N14	C27	1.329497
N14	C26	1.320283
N15	C28	1.326131
N15	C26	1.319247
C16	C17	1.380152
C18	C21	1.403850
C19	C22	1.515018
C19	H33	1.093598
C19	H32	1.089513
C20	C23	1.356435
C20	H34	1.075453
C21	C24	1.362327
C21	H35	1.080738
C22	H37	1.089725
C22	H36	1.089555
C22	H38	1.088519
C23	C24	1.412649
C23	H39	1.080159
C24	H40	1.081127
C27	C29	1.385248
C28	C29	1.389933
C29	H42	1.080428
C30	H44	1.090353
C30	H45	1.090343
C30	H43	1.086874
C31	H48	1.090485
C31	H46	1.090081
C31	H47	1.087164

Solvation input


CPCM Dielectric	-0.04931523Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2272.21656731	Eh
Nuclear Repulsion	3862.07724501	Eh
Electronic Energy	-6134.29381232	Eh
One Electron Energy	-10802.61168750	Eh
Two Electron Energy	4668.31787517	Eh
Potential Energy	-4536.76953777	Eh
Kinetic Energy	2264.55297045	Eh
Virial Ratio	2.00338415
Dispersion correction	-0.030953190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.72512	-10.39438	0.33074
y	-15.47043	12.23252	-3.23791
z	3.42307	-1.04263	2.38044
μ [Debye]			10.24945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21656731	Eh
Final Single Point Energy	-2272.2475205
CPCM Dielectric	-0.04931523	Eh
Nuclear Repulsion	3862.07724501	Eh
Dispersion correction	-0.030953190	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License