cinosulfuron_CONF396_octanol

Title:	cinosulfuron_CONF396_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426765
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_CONF396_octanol
S	-2.189411	-0.334220	-1.869069
O	-1.371915	1.790511	-0.083894
O	-2.946057	-1.414372	-2.465491
O	-1.642534	0.697849	-2.724853
O	1.393447	3.950702	0.749565
O	-2.013042	-2.467509	0.158154
O	4.542775	-2.374558	1.849333
O	3.224926	0.603577	-1.239755
N	-0.853547	-0.964152	-1.085615
N	0.207637	-2.305204	0.498209
N	1.723826	-0.809832	-0.427971
N	2.364799	-2.384977	1.199613
N	3.955706	-0.887329	0.315027
C	-3.147610	0.363686	-0.566459
C	-2.609043	1.396474	0.214853
C	-4.423606	-0.126213	-0.332046
C	-3.381462	1.918970	1.247793
C	-0.721026	2.770159	0.711178
C	-5.189759	0.414138	0.686276
C	-4.660007	1.429055	1.469255
C	0.602713	3.052934	0.015124
C	-0.965730	-1.939117	-0.137364
C	1.473082	-1.803659	0.404446
C	2.130390	3.350910	1.788264
C	3.580521	-1.884584	1.109801
C	2.989123	-0.393288	-0.424885
C	4.246726	-3.444228	2.747675
C	4.550340	1.128261	-1.322027
H	-4.818213	-0.929384	-0.938280
H	-3.000339	2.705679	1.884110
H	0.056705	-0.512913	-1.228939
H	-0.573379	2.389155	1.727075
H	-1.314999	3.687005	0.769129
H	-6.186127	0.038005	0.870909
H	-5.247041	1.851197	2.274290
H	1.132677	2.110073	-0.171046
H	0.406874	3.512114	-0.956645
H	0.092272	-3.050331	1.173560
H	1.500725	2.912927	2.570232
H	2.798650	2.564483	1.414757
H	2.746065	4.124136	2.248067
H	3.894574	-4.327158	2.215311
H	3.505893	-3.148561	3.489923
H	5.184381	-3.673615	3.246157
H	5.253863	0.376867	-1.678959
H	4.892102	1.513737	-0.361916
H	4.496209	1.942364	-2.039093

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	1.761253
S1	N9	1.671869
S1	O4	1.447967
S1	O3	1.447398
O2	C18	1.419685
O2	C15	1.332291
O5	C24	1.407740
O5	C21	1.403799
O6	C22	1.209707
O7	C27	1.427886
O7	C25	1.308784
O8	C28	1.427860
O8	C26	1.308952
N9	C22	1.364669
N9	H31	1.026020
N10	C22	1.383750
N10	C23	1.364438
N10	H38	1.012236
N11	C26	1.332102
N11	C23	1.320410
N12	C23	1.328676
N12	C25	1.317740
N13	C25	1.329266
N13	C26	1.313708
C14	C15	1.402553
C14	C16	1.386765
C15	C17	1.391617
C16	C19	1.384178
C16	H29	1.080888
C17	C20	1.386989
C17	H30	1.081233
C18	C21	1.522083
C18	H32	1.094993
C18	H33	1.093969
C19	C20	1.386993
C19	H34	1.080886
C20	H35	1.082079
C21	H36	1.097501
C21	H37	1.092490
C24	H40	1.097518
C24	H39	1.095345
C24	H41	1.090116
C27	H43	1.089580
C27	H42	1.089490
C27	H44	1.086416
C28	H46	1.089590
C28	H45	1.089467
C28	H47	1.086222

Solvation input


CPCM Dielectric	-0.04846713Eh
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	-1781.75271135	Eh
Nuclear Repulsion	3051.76761877	Eh
Electronic Energy	-4833.52033012	Eh
One Electron Energy	-8510.29494213	Eh
Two Electron Energy	3676.77461201	Eh
Potential Energy	-3557.04943961	Eh
Kinetic Energy	1775.29672826	Eh
Virial Ratio	2.00363657
Dispersion correction	-0.024993090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.98241	-11.61108	2.37133
y	13.71789	-13.21661	0.50128
z	15.70482	-12.01490	3.68992
μ [Debye]			11.22139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75271135	Eh
Final Single Point Energy	-1781.77770444
CPCM Dielectric	-0.04846713	Eh
Nuclear Repulsion	3051.76761877	Eh
Dispersion correction	-0.024993090	Eh

Report data

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