mesosulfuron_CONF281_octanol

Title:	mesosulfuron_CONF281_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428894
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF281_octanol
S	-0.542352	1.891427	1.318565
S	4.986161	-0.203146	-0.657167
O	-1.747837	2.595521	0.922896
O	0.094010	2.201485	2.578333
O	-1.676040	3.109290	-2.262413
O	5.992408	-1.055230	-0.039675
O	5.159713	0.219760	-2.041260
O	-1.748829	0.961035	-1.639660
O	1.049562	-0.538231	1.873351
O	-3.370815	-5.512963	0.565595
O	-4.978473	-1.176837	0.189010
N	4.830318	1.118165	0.333497
N	-0.983384	0.290908	1.293572
N	-0.609540	-1.995885	1.415570
N	-1.987517	-3.749818	0.993857
N	-2.804225	-1.546030	0.790625
C	0.657476	2.065336	0.023064
C	2.953572	2.359733	-0.615129
C	4.408217	2.390684	-0.237976
C	1.992402	2.149755	0.369805
C	0.242341	2.206347	-1.302723
C	2.546978	2.504296	-1.931697
C	1.201877	2.443253	-2.272596
C	-1.176712	2.016186	-1.729502
C	3.419439	-1.021921	-0.537136
C	-0.104129	-0.724896	1.553203
C	-1.862297	-2.437002	1.048234
C	-3.026322	3.051810	-2.731044
C	-3.180044	-4.209076	0.643943
C	-3.997839	-2.021007	0.446505
C	-4.255495	-3.378420	0.351473
C	-2.284271	-6.386246	0.859719
C	-4.725866	0.223990	0.264926
H	4.569855	3.134468	0.542305
H	5.016683	2.691180	-1.093895
H	2.297953	2.050345	1.402476
H	3.282096	2.666289	-2.709401
H	0.909311	2.556558	-3.308114
H	5.618850	1.186533	0.966985
H	-1.924385	0.039883	0.958926
H	3.207406	-1.252308	0.502760
H	3.489024	-1.941935	-1.117231
H	2.632888	-0.397400	-0.952999
H	-3.237618	4.031794	-3.148368
H	-3.716406	2.854679	-1.910438
H	-3.150837	2.293560	-3.503361
H	-5.224353	-3.763681	0.069029
H	-2.671568	-7.392355	0.721373
H	-1.941628	-6.272720	1.888402
H	-1.444397	-6.229624	0.182599
H	-4.423952	0.527792	1.268073
H	-3.973246	0.532040	-0.460120
H	-5.669347	0.706057	0.022121
H	0.058704	-2.730825	1.606539

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	C17	1.774304
S1	N13	1.660360
S1	O3	1.451033
S1	O4	1.445029
S2	C25	1.771840
S2	N12	1.658784
S2	O7	1.457629
S2	O6	1.455980
O5	C28	1.430448
O5	C24	1.314610
O8	C24	1.203633
O9	C26	1.211751
O10	C32	1.424679
O10	C29	1.320096
O11	C33	1.425444
O11	C30	1.319307
N12	C19	1.457414
N12	H39	1.013787
N13	C26	1.368340
N13	H40	1.029798
N14	C27	1.378013
N14	C26	1.374699
N14	H54	1.011512
N15	C29	1.324945
N15	C27	1.319895
N16	C30	1.329938
N16	C27	1.321901
C17	C21	1.396400
C17	C20	1.381804
C18	C19	1.503062
C18	C20	1.392133
C18	C22	1.385485
C19	H35	1.092303
C19	H34	1.090037
C20	H36	1.081505
C21	C24	1.493992
C21	C23	1.384734
C22	C23	1.388969
C22	H37	1.082342
C23	H38	1.082003
C25	H42	1.089852
C25	H43	1.087029
C25	H41	1.086011
C28	H45	1.090170
C28	H46	1.089459
C28	H44	1.085898
C29	C31	1.390008
C30	C31	1.384914
C31	H47	1.080225
C32	H49	1.090175
C32	H50	1.090142
C32	H48	1.086919
C33	H51	1.090757
C33	H52	1.089506
C33	H53	1.086968

Solvation input


CPCM Dielectric	-0.05473141Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-2407.87418306	Eh
Nuclear Repulsion	4150.20093775	Eh
Electronic Energy	-6558.07512081	Eh
One Electron Energy	-11563.54302705	Eh
Two Electron Energy	5005.46790624	Eh
Potential Energy	-4807.50863148	Eh
Kinetic Energy	2399.63444841	Eh
Virial Ratio	2.00343375
Dispersion correction	-0.034524508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.39014	4.48652	-1.90363
y	-4.27738	4.12442	-0.15296
z	-8.09047	6.64980	-1.44066
μ [Debye]			6.08053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87418306	Eh
Final Single Point Energy	-2407.90870757
CPCM Dielectric	-0.05473141	Eh
Nuclear Repulsion	4150.20093775	Eh
Dispersion correction	-0.034524508	Eh

Report data

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