cinosulfuron_CONF268_water

Title:	cinosulfuron_CONF268_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426722
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF268_water
S	-2.270742	-1.596139	-0.223583
O	-0.970905	0.884094	0.594292
O	-1.990697	-1.972217	1.149998
O	-3.097163	-2.466622	-1.035897
O	0.116122	1.139568	3.250867
O	-1.443681	-0.686556	-2.929341
O	2.821781	-1.217473	1.635008
O	5.052345	0.616298	-1.811585
N	-0.758038	-1.483011	-0.914403
N	0.742290	-0.499124	-2.395509
N	2.927344	0.073054	-2.108398
N	1.743490	-0.937272	-0.346322
N	3.980952	-0.301527	-0.025469
C	-2.954004	0.026943	-0.279907
C	-2.228860	1.121683	0.215999
C	-4.254480	0.171667	-0.743689
C	-2.852967	2.366442	0.241046
C	-0.127889	1.944664	1.033264
C	-4.862750	1.413493	-0.708376
C	-4.156106	2.499163	-0.212854
C	-0.296588	2.252472	2.498971
C	-0.559063	-0.879178	-2.124532
C	1.841415	-0.455975	-1.581413
C	-0.069689	1.321822	4.633848
C	2.834347	-0.813520	0.390205
C	3.967023	0.109685	-1.280301
C	1.620680	-1.786770	2.167440
C	6.238477	0.707804	-1.020158
H	-4.795026	-0.680590	-1.129980
H	-2.342285	3.242299	0.614558
H	0.038161	-1.471408	-0.262268
H	-0.279688	2.845528	0.435487
H	0.889008	1.602009	0.839606
H	-5.876303	1.529415	-1.064146
H	-4.621050	3.475087	-0.177673
H	0.313993	3.137423	2.725304
H	-1.337152	2.520763	2.729070
H	0.873698	-0.104566	-3.318420
H	-1.126106	1.457026	4.893146
H	0.295860	0.429516	5.140594
H	0.485395	2.186638	5.014959
H	1.368307	-2.715700	1.657939
H	0.788530	-1.087453	2.114262
H	1.839174	-2.000592	3.209262
H	6.988583	1.146207	-1.671367
H	6.574776	-0.274138	-0.691478
H	6.090491	1.352024	-0.155052

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	C14	1.761935
S1	N9	1.666824
S1	O3	1.451408
S1	O4	1.449333
O2	C18	1.424142
O2	C15	1.334918
O5	C24	1.407259
O5	C21	1.405074
O6	C22	1.211350
O7	C27	1.431861
O7	C25	1.308767
O8	C28	1.428859
O8	C26	1.310284
N9	C22	1.366974
N9	H31	1.029246
N10	C22	1.382530
N10	C23	1.368463
N10	H38	1.012279
N11	C26	1.329669
N11	C23	1.317887
N12	C23	1.329167
N12	C25	1.322027
N13	C25	1.322734
N13	C26	1.320565
C14	C15	1.403642
C14	C16	1.388264
C15	C17	1.392682
C16	C19	1.383247
C16	H29	1.080626
C17	C20	1.386294
C17	H30	1.080478
C18	C21	1.507150
C18	H32	1.091758
C18	H33	1.090411
C19	C20	1.386927
C19	H34	1.080417
C20	H35	1.081591
C21	H37	1.098954
C21	H36	1.098715
C24	H39	1.096144
C24	H41	1.096025
C24	H40	1.089324
C27	H42	1.089125
C27	H43	1.088277
C27	H44	1.085750
C28	H46	1.088732
C28	H47	1.088728
C28	H45	1.085785

Solvation input


CPCM Dielectric	-0.05878887Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1781.75099235	Eh
Nuclear Repulsion	3118.62172169	Eh
Electronic Energy	-4900.37271404	Eh
One Electron Energy	-8644.33437887	Eh
Two Electron Energy	3743.96166483	Eh
Potential Energy	-3557.04729371	Eh
Kinetic Energy	1775.29630136	Eh
Virial Ratio	2.00363584
Dispersion correction	-0.027489459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.26324	-4.21474	2.04851
y	16.30426	-12.52592	3.77834
z	20.23858	-18.37838	1.86020
μ [Debye]			11.90380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75099235	Eh
Final Single Point Energy	-1781.77848181
CPCM Dielectric	-0.05878887	Eh
Nuclear Repulsion	3118.62172169	Eh
Dispersion correction	-0.027489459	Eh

Report data

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