sulfosulfuron_CONF242_octanol

Title:	sulfosulfuron_CONF242_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425753
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_CONF242_octanol
S	-1.089743	-0.033767	2.548953
S	-1.289848	1.785709	-0.659668
O	0.101966	0.661563	2.077834
O	-1.781827	0.452619	3.734623
O	-1.008362	2.760732	0.367594
O	-1.849672	2.216764	-1.921419
O	-0.757498	-0.588571	-2.249347
O	5.681250	-2.032723	-0.699214
O	4.027313	1.991198	0.910136
N	-3.460650	0.035088	-0.608288
N	-3.297146	-0.934637	1.397515
N	0.150088	1.011756	-0.929087
N	1.429135	-0.761648	-1.721968
N	3.558846	-1.384143	-1.234447
N	2.712757	0.653356	-0.396801
C	-2.328828	0.543337	0.000631
C	-2.281761	-0.093579	1.226471
C	-4.014554	-0.859643	0.285866
C	-0.697176	-1.762931	2.774439
C	-4.024205	0.251411	-1.836477
C	-5.187137	-1.554497	-0.051777
C	-0.029732	-2.375194	1.561449
C	-5.154946	-0.419976	-2.167681
C	-5.751480	-1.334478	-1.271128
C	0.210932	-0.133427	-1.676843
C	2.618640	-0.469707	-1.086031
C	4.704480	-1.148591	-0.611089
C	3.871707	0.882922	0.213445
C	4.932729	-0.005326	0.145327
C	5.467737	-3.226517	-1.446726
C	2.967377	2.943886	0.956981
H	-0.040078	-1.774141	3.648638
H	-1.624449	-2.267374	3.045235
H	-3.545760	0.953015	-2.495984
H	-5.601216	-2.246648	0.667658
H	0.170338	-3.426401	1.765472
H	0.921665	-1.895418	1.342796
H	-0.661084	-2.330895	0.673831
H	-5.589871	-0.240931	-3.140155
H	-6.652786	-1.857668	-1.559011
H	1.431381	-1.622820	-2.254186
H	5.871257	0.178132	0.648210
H	6.384404	-3.801873	-1.347299
H	5.289646	-3.016501	-2.501542
H	4.635742	-3.809344	-1.050944
H	2.082032	2.541022	1.448865
H	2.703217	3.303185	-0.038253
H	3.348480	3.775912	1.543668
H	0.987112	1.316376	-0.413603

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	1.787445
S1	C17	1.781416
S1	O3	1.457946
S1	O4	1.456491
S2	C16	1.748989
S2	N12	1.656806
S2	O6	1.446108
S2	O5	1.444012
O7	C25	1.213579
O8	C30	1.424607
O8	C27	1.320430
O9	C31	1.425929
O9	C28	1.318282
N10	C16	1.382071
N10	C18	1.380893
N10	C20	1.368517
N11	C17	1.329527
N11	C18	1.325165
N12	C25	1.369045
N12	H49	1.029139
N13	C26	1.380061
N13	C25	1.371392
N13	H41	1.012363
N14	C27	1.325344
N14	C26	1.319927
N15	C28	1.329762
N15	C26	1.321048
C16	C17	1.382230
C18	C21	1.404199
C19	C22	1.513834
C19	H32	1.093676
C19	H33	1.089784
C20	C23	1.356109
C20	H34	1.075224
C21	C24	1.361510
C21	H35	1.080797
C22	H38	1.090153
C22	H36	1.089353
C22	H37	1.087727
C23	C24	1.412789
C23	H39	1.080242
C24	H40	1.081183
C27	C29	1.389719
C28	C29	1.385421
C29	H42	1.080455
C30	H45	1.090205
C30	H44	1.090165
C30	H43	1.086830
C31	H47	1.090581
C31	H46	1.089993
C31	H48	1.087064

Solvation input


CPCM Dielectric	-0.05078710Eh
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	-2272.21685873	Eh
Nuclear Repulsion	3841.58906788	Eh
Electronic Energy	-6113.80592662	Eh
One Electron Energy	-10761.13221125	Eh
Two Electron Energy	4647.32628463	Eh
Potential Energy	-4536.75431119	Eh
Kinetic Energy	2264.53745246	Eh
Virial Ratio	2.00339116
Dispersion correction	-0.031358504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.94459	-10.38197	0.56263
y	-15.29140	11.78112	-3.51029
z	-0.46477	-1.39640	-1.86117
μ [Debye]			10.19974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21685873	Eh
Final Single Point Energy	-2272.24821724
CPCM Dielectric	-0.0507871	Eh
Nuclear Repulsion	3841.58906788	Eh
Dispersion correction	-0.031358504	Eh

Report data

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