cinosulfuron_CONF125_octanol

Title:	cinosulfuron_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426813
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_CONF125_octanol
S	-2.345033	-1.615120	-0.234777
O	-1.538188	1.121263	-0.855495
O	-3.027292	-2.730978	0.385329
O	-2.071171	-1.649293	-1.658081
O	1.158146	3.205946	-1.922122
O	-1.494090	-1.315702	2.612811
O	2.847721	-0.927759	-1.912572
O	5.018273	0.170080	1.864416
N	-0.832270	-1.447135	0.444274
N	0.695153	-1.018522	2.143100
N	2.895555	-0.444365	2.017858
N	1.724742	-1.016035	0.061595
N	3.974201	-0.362624	-0.082466
C	-3.202219	-0.137533	0.193530
C	-2.708426	1.110403	-0.215349
C	-4.394721	-0.243410	0.894949
C	-3.451348	2.247797	0.086880
C	-0.913304	2.361364	-1.159937
C	-5.123839	0.895187	1.189736
C	-4.647068	2.130845	0.779314
C	0.487701	2.014541	-1.618675
C	-0.618788	-1.273203	1.780109
C	1.808801	-0.825062	1.376215
C	2.518705	2.989838	-2.206641
C	2.835889	-0.773440	-0.612744
C	3.942966	-0.224429	1.231290
C	1.702640	-1.489521	-2.556785
C	6.198037	0.451866	1.110918
H	-4.755155	-1.212017	1.211326
H	-3.112124	3.229310	-0.214057
H	-0.030506	-1.348364	-0.189295
H	-0.866693	2.999501	-0.272468
H	-1.466040	2.888229	-1.943654
H	-6.053499	0.815310	1.735114
H	-5.209848	3.027831	1.001686
H	0.997111	1.471372	-0.812347
H	0.443422	1.353412	-2.495523
H	0.827397	-0.871676	3.136123
H	2.964950	3.950421	-2.462064
H	3.059057	2.580265	-1.343933
H	2.662643	2.307480	-3.052733
H	1.497173	-2.495777	-2.192286
H	1.954295	-1.535092	-3.612331
H	0.815798	-0.868341	-2.434713
H	6.942815	0.757310	1.840439
H	6.033966	1.262071	0.401037
H	6.552893	-0.429891	0.578666

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	1.761101
S1	N9	1.666668
S1	O4	1.449815
S1	O3	1.447463
O2	C18	1.421624
O2	C15	1.333927
O5	C24	1.406689
O5	C21	1.400365
O6	C22	1.208864
O7	C27	1.428915
O7	C25	1.309010
O8	C28	1.427938
O8	C26	1.308729
N9	C22	1.363922
N9	H31	1.026641
N10	C22	1.386746
N10	C23	1.365925
N10	H38	1.012495
N11	C26	1.328206
N11	C23	1.318207
N12	C23	1.331076
N12	C25	1.322208
N13	C26	1.321374
N13	C25	1.321257
C14	C15	1.402982
C14	C16	1.387537
C15	C17	1.391740
C16	C19	1.383805
C16	H29	1.080836
C17	C20	1.386683
C17	H30	1.081205
C18	C21	1.514444
C18	H33	1.094219
C18	H32	1.094072
C19	C20	1.386581
C19	H34	1.080780
C20	H35	1.082014
C21	H37	1.099052
C21	H36	1.097586
C24	H40	1.097267
C24	H41	1.096450
C24	H39	1.089539
C27	H42	1.089783
C27	H44	1.089612
C27	H43	1.086087
C28	H46	1.089625
C28	H47	1.089362
C28	H45	1.086366

Solvation input


CPCM Dielectric	-0.04618287Eh
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	-1781.75248003	Eh
Nuclear Repulsion	3094.32354920	Eh
Electronic Energy	-4876.07602923	Eh
One Electron Energy	-8594.60215221	Eh
Two Electron Energy	3718.52612298	Eh
Potential Energy	-3557.05033699	Eh
Kinetic Energy	1775.29785695	Eh
Virial Ratio	2.00363580
Dispersion correction	-0.027430630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.38802	-10.19852	2.18950
y	17.50149	-15.01866	2.48283
z	-11.50680	10.78628	-0.72052
μ [Debye]			8.61122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75248003	Eh
Final Single Point Energy	-1781.77991066
CPCM Dielectric	-0.04618287	Eh
Nuclear Repulsion	3094.3235492	Eh
Dispersion correction	-0.027430630	Eh

Report data

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