cinosulfuron_CONF323_octanol

Title:	cinosulfuron_CONF323_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426775
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_CONF323_octanol
S	-2.409040	-1.429160	0.740337
O	-1.501712	1.310688	0.993535
O	-2.043646	-1.295682	2.135539
O	-3.156945	-2.592057	0.312071
O	1.261725	3.390172	1.855352
O	-1.811941	-1.582102	-2.150952
O	4.889732	-0.582751	-2.280753
O	2.928871	-0.591744	1.757667
N	-0.944304	-1.390750	-0.061907
N	0.416859	-1.312085	-1.949909
N	1.672656	-0.964712	-0.028857
N	2.651076	-0.960630	-2.168849
N	3.983352	-0.588014	-0.259031
C	-3.255883	0.010921	0.183048
C	-2.702056	1.278264	0.416300
C	-4.483638	-0.132944	-0.445676
C	-3.421426	2.400900	0.018033
C	-0.827588	2.547626	1.169867
C	-5.188621	0.991018	-0.840599
C	-4.652803	2.247674	-0.601476
C	0.576614	2.190897	1.612071
C	-0.856716	-1.441450	-1.422378
C	1.615947	-1.072908	-1.343725
C	2.617982	3.183537	2.159760
C	3.799822	-0.719577	-1.569159
C	2.888445	-0.717412	0.455518
C	4.804512	-0.682888	-3.702540
C	4.185558	-0.338411	2.385807
H	-4.889960	-1.117730	-0.628554
H	-3.035800	3.396959	0.186315
H	-0.095523	-1.192541	0.481274
H	-1.335166	3.156316	1.924725
H	-0.793579	3.109551	0.231488
H	-6.146179	0.883935	-1.330303
H	-5.197777	3.132550	-0.902872
H	0.542551	1.559459	2.510668
H	1.064088	1.609267	0.818919
H	0.451225	-1.371495	-2.959681
H	2.751393	2.557498	3.050251
H	3.160138	2.720270	1.325937
H	3.069591	4.155568	2.357049
H	5.816564	-0.528195	-4.065973
H	4.150345	0.083079	-4.117856
H	4.454905	-1.666570	-4.014337
H	3.970884	-0.264200	3.448071
H	4.631100	0.593275	2.038587
H	4.886022	-1.155453	2.215445

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	1.761121
S1	N9	1.670486
S1	O3	1.448419
S1	O4	1.447447
O2	C18	1.419701
O2	C15	1.332320
O5	C24	1.405274
O5	C21	1.402435
O6	C22	1.209569
O7	C27	1.427854
O7	C25	1.308813
O8	C28	1.427585
O8	C26	1.308823
N9	C22	1.364230
N9	H31	1.027016
N10	C22	1.384564
N10	C23	1.364726
N10	H38	1.012102
N11	C26	1.331886
N11	C23	1.320530
N12	C23	1.328506
N12	C25	1.318086
N13	C25	1.329446
N13	C26	1.313829
C14	C15	1.402601
C14	C16	1.386857
C15	C17	1.391554
C16	C19	1.384289
C16	H29	1.080900
C17	C20	1.386924
C17	H30	1.081277
C18	C21	1.514788
C18	H32	1.094509
C18	H33	1.094290
C19	C20	1.386890
C19	H34	1.080830
C20	H35	1.082054
C21	H36	1.098795
C21	H37	1.097732
C24	H40	1.097183
C24	H39	1.096676
C24	H41	1.089825
C27	H43	1.089554
C27	H44	1.089529
C27	H42	1.086399
C28	H47	1.089601
C28	H46	1.089545
C28	H45	1.086277

Solvation input


CPCM Dielectric	-0.04805560Eh
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	-1781.75546610	Eh
Nuclear Repulsion	3054.81694782	Eh
Electronic Energy	-4836.57241393	Eh
One Electron Energy	-8516.44514638	Eh
Two Electron Energy	3679.87273245	Eh
Potential Energy	-3557.05318762	Eh
Kinetic Energy	1775.29772151	Eh
Virial Ratio	2.00363756
Dispersion correction	-0.025514513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.51683	-13.49624	3.02059
y	18.99828	-16.37600	2.62228
z	2.95068	-4.23440	-1.28372
μ [Debye]			10.67805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.7554661	Eh
Final Single Point Energy	-1781.78098062
CPCM Dielectric	-0.0480556	Eh
Nuclear Repulsion	3054.81694782	Eh
Dispersion correction	-0.025514513	Eh

Report data

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