nicosulfuron_CONF144_octanol

Title:	nicosulfuron_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428729
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF144_octanol
S	0.073707	-2.860819	-0.054252
O	-0.528972	-3.282650	-1.316865
O	-1.264399	-2.115435	0.670404
O	-2.476307	1.319059	0.643235
O	2.681533	-1.918686	0.955948
O	-0.491995	1.729511	-3.059922
O	3.317948	4.158182	-2.004665
N	-3.866566	-0.466654	0.741243
N	0.908968	-1.448387	-0.389392
N	-0.142342	-1.951055	2.657372
N	2.652800	0.058931	-0.132315
N	1.047217	0.877359	-1.602987
N	2.984556	2.106845	-1.061446
C	-1.070081	-1.486093	1.855445
C	-1.867725	-0.377653	2.130830
C	-2.775225	0.222574	1.101526
C	-1.649204	0.259391	3.341910
C	-0.688576	-0.233778	4.213480
C	0.047298	-1.336028	3.820259
C	-4.271390	-1.728170	1.319990
C	-4.711335	0.008099	-0.333109
C	2.112652	-1.164735	0.197936
C	2.196059	1.051758	-0.971970
C	0.648128	1.857172	-2.407553
C	2.575908	3.074999	-1.868631
C	1.389491	3.011567	-2.590826
C	-1.286230	0.566653	-2.845655
C	4.535270	4.257402	-1.271936
H	-2.225104	1.138071	3.602675
H	0.522117	-0.750423	-1.044421
H	0.821741	-1.743608	4.458252
H	-4.088054	-2.560702	0.638443
H	-3.761782	-1.925527	2.259108
H	-5.340437	-1.697495	1.534429
H	-5.736509	0.134138	0.018970
H	-4.720430	-0.711566	-1.154565
H	-4.357854	0.961653	-0.711173
H	3.544671	0.250108	0.305089
H	1.066907	3.808093	-3.245312
H	-0.768315	-0.343826	-3.151021
H	-2.166972	0.692442	-3.470001
H	-1.602653	0.486035	-1.804885
H	4.965635	5.216392	-1.548760
H	5.232759	3.462208	-1.535603
H	4.361646	4.240383	-0.195732
H	-0.503483	0.237825	5.167809

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	O3	1.694477
S1	N9	1.674797
S1	O2	1.461285
O3	C14	1.355785
O4	C16	1.225423
O5	C22	1.211053
O6	C27	1.424415
O6	C24	1.319759
O7	C28	1.424293
O7	C25	1.320005
N8	C21	1.446809
N8	C20	1.445771
N8	C16	1.340099
N9	C22	1.369039
N9	H30	1.032410
N10	C19	1.329108
N10	C14	1.311479
N11	C23	1.378165
N11	C22	1.377746
N11	H38	1.011585
N12	C24	1.329147
N12	C23	1.322284
N13	C25	1.325090
N13	C23	1.320205
C14	C15	1.393094
C15	C16	1.497763
C15	C17	1.385746
C17	C18	1.387680
C17	H29	1.082468
C18	C19	1.382421
C18	H46	1.080469
C19	H31	1.083014
C20	H32	1.091434
C20	H34	1.090773
C20	H33	1.086551
C21	H36	1.092149
C21	H35	1.091250
C21	H37	1.084964
C24	C26	1.384137
C25	C26	1.390386
C26	H39	1.080216
C27	H40	1.091080
C27	H42	1.090791
C27	H41	1.086893
C28	H45	1.090252
C28	H44	1.090112
C28	H43	1.086972

Solvation input


CPCM Dielectric	-0.04193713Eh
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	-1760.68258927	Eh
Nuclear Repulsion	3015.91088650	Eh
Electronic Energy	-4776.59347578	Eh
One Electron Energy	-8410.11733581	Eh
Two Electron Energy	3633.52386003	Eh
Potential Energy	-3515.14036524	Eh
Kinetic Energy	1754.45777596	Eh
Virial Ratio	2.00354800
Dispersion correction	-0.025916232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.79428	12.77081	-1.02347
y	10.22031	-8.59293	1.62738
z	-0.10534	1.02921	0.92387
μ [Debye]			5.42148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68258927	Eh
Final Single Point Energy	-1760.70850551
CPCM Dielectric	-0.04193713	Eh
Nuclear Repulsion	3015.9108865	Eh
Dispersion correction	-0.025916232	Eh

Report data

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