cinosulfuron_CONF124_gas

Title:	cinosulfuron_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426907
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_CONF124_gas
S	-2.357190	-1.652608	-0.115227
O	-1.482433	0.890689	1.081214
O	-2.014241	-2.007052	1.244732
O	-3.082666	-2.569601	-0.957566
O	1.200405	2.678864	2.590056
O	-1.566430	-0.526629	-2.819392
O	2.927146	-1.513483	1.495483
O	4.965062	0.691416	-1.848148
N	-0.865299	-1.314124	-0.798987
N	0.631947	-0.388887	-2.321178
N	2.830653	0.143784	-2.103972
N	1.729645	-1.000356	-0.365205
N	3.989024	-0.408693	-0.118240
C	-3.203031	-0.099245	-0.152742
C	-2.684801	1.020955	0.509697
C	-4.417651	-0.034735	-0.814465
C	-3.427339	2.197221	0.510253
C	-0.857504	2.017738	1.660120
C	-5.150387	1.140404	-0.808027
C	-4.651118	2.245368	-0.140887
C	0.535325	1.574024	2.058763
C	-0.691272	-0.745716	-2.026287
C	1.766065	-0.420597	-1.565995
C	2.526993	2.395190	2.937053
C	2.868577	-0.965934	0.306205
C	3.906319	0.119793	-1.328501
C	1.777518	-2.188447	1.997155
C	6.163045	0.719139	-1.084096
H	-4.783171	-0.906132	-1.338422
H	-3.064252	3.081534	1.014940
H	-0.052783	-1.397377	-0.185005
H	-1.414263	2.369168	2.535629
H	-0.791858	2.842608	0.941873
H	-6.098596	1.189805	-1.323917
H	-5.214543	3.168965	-0.126384
H	0.469187	0.751330	2.786691
H	1.052768	1.181111	1.171777
H	0.740798	0.051208	-3.223781
H	2.596787	1.619404	3.709723
H	3.118189	2.059900	2.074752
H	2.972787	3.309086	3.326135
H	2.072866	-2.586935	2.963259
H	1.475215	-3.008421	1.345576
H	0.929820	-1.515554	2.129768
H	6.890425	1.236002	-1.703599
H	6.519908	-0.285435	-0.858418
H	6.029689	1.258691	-0.146625

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	1.769122
S1	N9	1.675660
S1	O3	1.446628
S1	O4	1.441085
O2	C18	1.412766
O2	C15	1.337643
O5	C24	1.400255
O5	C21	1.394731
O6	C22	1.201214
O7	C27	1.424393
O7	C25	1.310581
O8	C28	1.421164
O8	C26	1.310619
N9	C22	1.363686
N9	H31	1.021806
N10	C22	1.401855
N10	C23	1.362913
N10	H38	1.010062
N11	C26	1.326269
N11	C23	1.319581
N12	C23	1.333920
N12	C25	1.322551
N13	C26	1.323204
N13	C25	1.321390
C14	C15	1.400798
C14	C16	1.384681
C15	C17	1.391030
C16	C19	1.384881
C16	H29	1.080495
C17	C20	1.387060
C17	H30	1.080995
C18	C21	1.515180
C18	H33	1.095718
C18	H32	1.095445
C19	C20	1.383940
C19	H34	1.080594
C20	H35	1.081984
C21	H36	1.100490
C21	H37	1.099487
C24	H40	1.097950
C24	H39	1.097148
C24	H41	1.088725
C27	H44	1.090396
C27	H43	1.090092
C27	H42	1.085993
C28	H47	1.089840
C28	H46	1.089702
C28	H45	1.086284

Total SCF energy

	Value	Units
Total Energy	-1781.72011937	Eh
Nuclear Repulsion	3089.87129550	Eh
Electronic Energy	-4871.59141487	Eh
One Electron Energy	-8585.21796363	Eh
Two Electron Energy	3713.62654876	Eh
Potential Energy	-3557.07379129	Eh
Kinetic Energy	1775.35367192	Eh
Virial Ratio	2.00358602
Dispersion correction	-0.027075656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.61183	-10.99779	1.61405
y	13.95414	-12.45771	1.49643
z	15.49399	-14.51677	0.97722
μ [Debye]			6.12115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.72011937	Eh
Final Single Point Energy	-1781.74719503
Nuclear Repulsion	3089.8712955	Eh
Dispersion correction	-0.027075656	Eh

Report data

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