cinosulfuron_CONF417_octanol

Title:	cinosulfuron_CONF417_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426763
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_CONF417_octanol
S	-2.163135	-1.227293	-0.945712
O	-0.999435	1.211061	0.143492
O	-2.945033	-2.444597	-0.976724
O	-1.885147	-0.526619	-2.183982
O	-0.065508	3.132553	-1.769375
O	-1.317351	-2.487935	1.622216
O	2.971278	0.336500	-1.992396
O	5.263232	-0.828054	1.622006
N	-0.644632	-1.566493	-0.343711
N	0.871321	-1.989367	1.365003
N	3.075072	-1.442186	1.541068
N	1.870376	-0.822924	-0.376847
N	4.137411	-0.237428	-0.190556
C	-2.903612	-0.126502	0.218047
C	-2.248413	1.057776	0.587982
C	-4.179083	-0.421060	0.677934
C	-2.924495	1.951962	1.414555
C	-0.246401	2.374140	0.462163
C	-4.836595	0.473736	1.503618
C	-4.204356	1.655557	1.858242
C	-0.512217	3.508436	-0.495010
C	-0.440754	-2.043338	0.918449
C	1.971092	-1.396462	0.813453
C	-0.339848	4.091430	-2.757254
C	2.984098	-0.258748	-0.827357
C	4.118731	-0.846389	0.985448
C	1.765435	0.336812	-2.762184
C	5.355125	-1.448681	2.903124
H	-4.660068	-1.345301	0.390190
H	-2.472386	2.883567	1.723599
H	0.149506	-1.098520	-0.800174
H	0.798124	2.068212	0.396355
H	-0.417345	2.694492	1.492177
H	-5.831663	0.250528	1.861563
H	-4.709780	2.367454	2.497424
H	-1.580998	3.768086	-0.507668
H	0.022027	4.394980	-0.123636
H	1.016483	-2.392323	2.282227
H	0.139481	5.055200	-2.547075
H	0.050262	3.715869	-3.703102
H	-1.415676	4.267201	-2.875944
H	2.004874	0.878065	-3.673307
H	0.956345	0.852422	-2.247100
H	1.461388	-0.677060	-3.021824
H	6.379808	-1.293290	3.229267
H	5.153612	-2.517881	2.845532
H	4.675365	-0.990191	3.620629

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	1.764761
S1	N9	1.668326
S1	O4	1.449667
S1	O3	1.447120
O2	C18	1.421747
O2	C15	1.334546
O5	C24	1.403785
O5	C21	1.401729
O6	C22	1.208874
O7	C27	1.430605
O7	C25	1.308358
O8	C28	1.426494
O8	C26	1.309742
N9	C22	1.364549
N9	H31	1.028597
N10	C22	1.387034
N10	C23	1.365738
N10	H38	1.012297
N11	C26	1.323976
N11	C23	1.322984
N12	C25	1.327264
N12	C23	1.325105
N13	C26	1.324450
N13	C25	1.317612
C14	C15	1.403087
C14	C16	1.387475
C15	C17	1.392795
C16	C19	1.383740
C16	H29	1.080909
C17	C20	1.386636
C17	H30	1.080647
C18	C21	1.507802
C18	H33	1.092143
C18	H32	1.090392
C19	C20	1.386429
C19	H34	1.080790
C20	H35	1.082037
C21	H36	1.099941
C21	H37	1.099680
C24	H39	1.096715
C24	H41	1.096535
C24	H40	1.089890
C27	H44	1.089860
C27	H43	1.088941
C27	H42	1.086476
C28	H46	1.089547
C28	H47	1.089541
C28	H45	1.086504

Solvation input


CPCM Dielectric	-0.04943942Eh
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	-1781.75216139	Eh
Nuclear Repulsion	3101.46806497	Eh
Electronic Energy	-4883.22022636	Eh
One Electron Energy	-8609.83581265	Eh
Two Electron Energy	3726.61558628	Eh
Potential Energy	-3557.06010938	Eh
Kinetic Energy	1775.30794799	Eh
Virial Ratio	2.00362991
Dispersion correction	-0.026835869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.76961	-0.82787	0.94174
y	22.30620	-19.32893	2.97726
z	0.42676	1.83592	2.26268
μ [Debye]			9.80182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75216139	Eh
Final Single Point Energy	-1781.77899726
CPCM Dielectric	-0.04943942	Eh
Nuclear Repulsion	3101.46806497	Eh
Dispersion correction	-0.026835869	Eh

Report data

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