mesosulfuron_CONF311_octanol

Title:	mesosulfuron_CONF311_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428879
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_CONF311_octanol
S	0.036460	0.771643	1.145480
S	5.386346	2.646793	0.531060
O	-1.002931	1.783446	1.155083
O	0.950798	0.669740	2.262302
O	-1.382434	2.823241	-2.057229
O	4.732164	3.470574	-0.474809
O	6.781440	2.893759	0.867800
O	-1.835429	0.694419	-1.544120
O	1.037849	-1.997793	0.841646
O	-4.711270	-5.506047	-0.003179
O	-5.155557	-0.936201	0.663744
N	5.207741	1.067968	0.061098
N	-0.790382	-0.657046	0.975264
N	-1.002414	-2.937484	0.618050
N	-2.851998	-4.220607	0.310861
N	-3.082225	-1.896883	0.641517
C	0.996956	0.962012	-0.335438
C	3.182110	1.020201	-1.331923
C	4.662335	0.767052	-1.252117
C	2.359861	0.744265	-0.246482
C	0.414921	1.455853	-1.503058
C	2.611905	1.523113	-2.490957
C	1.244882	1.738387	-2.578064
C	-1.059225	1.605110	-1.677926
C	4.452611	2.743317	2.035874
C	-0.166406	-1.863324	0.817880
C	-2.375201	-3.007635	0.520948
C	-2.763898	3.083468	-2.321346
C	-4.169266	-4.321019	0.209020
C	-4.402846	-2.012935	0.541528
C	-5.023808	-3.229866	0.316097
C	-3.861107	-6.644301	-0.105360
C	-4.530635	0.323880	0.895065
H	5.175999	1.292478	-2.060318
H	4.849631	-0.296370	-1.409628
H	2.794055	0.372806	0.671348
H	3.238225	1.763976	-3.340623
H	0.827223	2.128744	-3.496482
H	5.982616	0.483475	0.349616
H	-1.812194	-0.624920	0.848810
H	4.854673	2.037361	2.759565
H	3.405636	2.521672	1.840836
H	4.544008	3.757241	2.423908
H	-3.139207	2.459292	-3.131899
H	-2.817814	4.127715	-2.614166
H	-3.371358	2.928530	-1.429881
H	-6.096709	-3.324014	0.233308
H	-4.522446	-7.488341	-0.283438
H	-3.302499	-6.815174	0.815187
H	-3.162637	-6.554993	-0.937570
H	-5.340903	1.045190	0.962634
H	-3.972746	0.332941	1.832312
H	-3.875500	0.603007	0.070157
H	-0.523954	-3.821578	0.506229

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	1.775362
S1	N13	1.659456
S1	O3	1.450576
S1	O4	1.446959
S2	C25	1.773596
S2	N12	1.656941
S2	O7	1.456253
S2	O6	1.455452
O5	C28	1.430356
O5	C24	1.316122
O8	C24	1.204058
O9	C26	1.211972
O10	C32	1.424374
O10	C29	1.320261
O11	C33	1.425427
O11	C30	1.319419
N12	C19	1.453462
N12	H39	1.012574
N13	C26	1.367195
N13	H40	1.030108
N14	C27	1.378004
N14	C26	1.375740
N14	H54	1.011459
N15	C29	1.325009
N15	C27	1.320141
N16	C30	1.329476
N16	C27	1.322191
C17	C21	1.394984
C17	C20	1.383053
C18	C19	1.503835
C18	C20	1.389394
C18	C22	1.386151
C19	H34	1.092297
C19	H35	1.091218
C20	H36	1.081165
C21	C24	1.491966
C21	C23	1.387191
C22	C23	1.386608
C22	H37	1.082693
C23	H38	1.081808
C25	H43	1.089480
C25	H41	1.088006
C25	H42	1.087806
C28	H46	1.089827
C28	H44	1.089701
C28	H45	1.085865
C29	C31	1.390080
C30	C31	1.384678
C31	H47	1.080201
C32	H49	1.090251
C32	H50	1.090142
C32	H48	1.086961
C33	H52	1.090759
C33	H53	1.089765
C33	H51	1.086917

Solvation input


CPCM Dielectric	-0.05714259Eh
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	-2407.87335436	Eh
Nuclear Repulsion	4083.30757067	Eh
Electronic Energy	-6491.18092503	Eh
One Electron Energy	-11430.99910454	Eh
Two Electron Energy	4939.81817952	Eh
Potential Energy	-4807.49603455	Eh
Kinetic Energy	2399.62268019	Eh
Virial Ratio	2.00343832
Dispersion correction	-0.032809579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.91047	5.10313	-1.80734
y	-2.43258	0.25980	-2.17277
z	-5.46062	3.64765	-1.81296
μ [Debye]			8.53464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87335436	Eh
Final Single Point Energy	-2407.90616394
CPCM Dielectric	-0.05714259	Eh
Nuclear Repulsion	4083.30757067	Eh
Dispersion correction	-0.032809579	Eh

Report data

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