cinosulfuron_CONF145_octanol

Title:	cinosulfuron_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426809
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_CONF145_octanol
S	-2.227807	-1.543972	-0.079084
O	-1.621058	1.172217	-0.986199
O	-2.824241	-2.643173	0.650112
O	-2.030127	-1.670044	-1.509597
O	1.105372	1.920282	-1.718837
O	-1.272380	-0.938493	2.678120
O	2.910525	-1.175700	-1.993012
O	5.290911	0.309553	1.444565
N	-0.693855	-1.255770	0.504243
N	0.886189	-0.635425	2.088196
N	3.096684	-0.151299	1.824336
N	1.846392	-0.937318	-0.000540
N	4.122205	-0.433634	-0.284398
C	-3.118147	-0.075498	0.310978
C	-2.717165	1.157985	-0.224429
C	-4.228726	-0.178601	1.136331
C	-3.474067	2.285334	0.089984
C	-1.238755	2.397923	-1.598530
C	-4.973872	0.948224	1.434240
C	-4.588458	2.171059	0.906955
C	-0.042667	2.181116	-2.484065
C	-0.433212	-0.954821	1.807533
C	1.974145	-0.575789	1.266508
C	2.288209	2.088656	-2.460803
C	2.950194	-0.843054	-0.727468
C	4.130098	-0.103291	0.998822
C	1.670317	-1.601185	-2.558287
C	5.406481	0.707798	2.810400
H	-4.512354	-1.137906	1.545519
H	-3.206260	3.260483	-0.290956
H	0.083625	-1.211815	-0.166628
H	-1.007676	3.151241	-0.838300
H	-2.055127	2.778309	-2.219982
H	-5.840820	0.870800	2.074995
H	-5.158746	3.061880	1.135193
H	-0.241068	1.377008	-3.206099
H	0.076061	3.104700	-3.067506
H	1.058134	-0.378502	3.052022
H	3.135473	1.911487	-1.798837
H	2.359535	1.398665	-3.309778
H	2.379082	3.109065	-2.854259
H	1.869247	-1.759553	-3.614574
H	0.897165	-0.840433	-2.451939
H	1.331011	-2.538203	-2.115984
H	5.191613	-0.117930	3.487993
H	4.748775	1.545673	3.040088
H	6.440226	1.017355	2.936972

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	1.761042
S1	N9	1.666235
S1	O4	1.449600
S1	O3	1.447654
O2	C18	1.422484
O2	C15	1.334896
O5	C24	1.406402
O5	C21	1.404137
O6	C22	1.209294
O7	C27	1.427827
O7	C25	1.309133
O8	C28	1.427396
O8	C26	1.310196
N9	C22	1.362744
N9	H31	1.027850
N10	C22	1.386220
N10	C23	1.364689
N10	H38	1.012193
N11	C26	1.323527
N11	C23	1.323426
N12	C25	1.325024
N12	C23	1.323796
N13	C26	1.325082
N13	C25	1.318160
C14	C15	1.403185
C14	C16	1.387524
C15	C17	1.393798
C16	C19	1.383375
C16	H29	1.080808
C17	C20	1.386495
C17	H30	1.080625
C18	C21	1.503930
C18	H32	1.094913
C18	H33	1.094239
C19	C20	1.386326
C19	H34	1.080815
C20	H35	1.082073
C21	H37	1.098866
C21	H36	1.098766
C24	H41	1.097406
C24	H40	1.096327
C24	H39	1.089699
C27	H44	1.090304
C27	H43	1.089870
C27	H42	1.086460
C28	H46	1.089664
C28	H45	1.089554
C28	H47	1.086497

Solvation input


CPCM Dielectric	-0.04730224Eh
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	-1781.75493441	Eh
Nuclear Repulsion	3116.63441286	Eh
Electronic Energy	-4898.38934727	Eh
One Electron Energy	-8640.49366845	Eh
Two Electron Energy	3742.10432118	Eh
Potential Energy	-3557.05966709	Eh
Kinetic Energy	1775.30473267	Eh
Virial Ratio	2.00363329
Dispersion correction	-0.027446252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.61350	-5.72089	0.89262
y	17.93592	-14.45943	3.47648
z	-9.51724	9.20456	-0.31268
μ [Debye]			9.15770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75493441	Eh
Final Single Point Energy	-1781.78238067
CPCM Dielectric	-0.04730224	Eh
Nuclear Repulsion	3116.63441286	Eh
Dispersion correction	-0.027446252	Eh

Report data

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