propyrisulfuron_CONF73_gas

Title:	propyrisulfuron_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427957
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF73_gas
Cl	-2.346321	-1.672630	1.236757
S	-0.824522	-0.381842	-1.600935
O	-0.518484	0.500310	-2.690196
O	-1.283209	-1.733779	-1.817224
O	0.831419	1.585971	-0.070051
O	2.109971	-4.540186	0.444422
O	5.512998	-2.414280	2.783561
N	-2.341775	1.713195	-0.553074
N	-2.025297	2.615784	-1.463952
N	-3.264063	0.809472	1.267123
N	0.514918	-0.597233	-0.625064
N	2.274929	0.051204	0.742940
N	2.177361	-2.263284	0.561461
N	3.893905	-1.176768	1.761009
C	-1.937709	0.405207	-0.513324
C	-2.515759	3.806860	-1.296931
C	-2.190757	4.835654	-2.342122
C	-3.145403	1.910951	0.542941
C	-1.009358	4.504425	-3.247126
C	-3.359895	4.142687	-0.199696
C	-3.683240	3.195783	0.718954
C	-2.531951	-0.096380	0.631307
C	0.332877	4.520451	-2.529212
C	1.168372	0.430033	-0.005160
C	2.796900	-1.189570	1.024471
C	2.704056	-3.442956	0.871874
C	4.412836	-2.359654	2.054942
C	3.854884	-3.561757	1.633639
C	0.917129	-4.421670	-0.320524
C	6.094344	-1.197451	3.224775
H	-3.091557	4.980726	-2.948813
H	-2.019168	5.794073	-1.841657
H	-0.999907	5.239699	-4.055253
H	-1.163421	3.530889	-3.714486
H	-3.736765	5.152720	-0.114811
H	-4.320041	3.389551	1.569920
H	0.398643	3.741255	-1.772038
H	1.145539	4.351267	-3.235473
H	0.513124	5.483700	-2.046990
H	2.767382	0.823095	1.166505
H	4.285138	-4.518758	1.884913
H	1.089997	-3.911778	-1.269198
H	0.130731	-3.897353	0.224062
H	0.595072	-5.439673	-0.520151
H	5.417059	-0.636112	3.868930
H	6.386275	-0.561344	2.388882
H	6.977889	-1.483138	3.789162
H	0.820043	-1.555734	-0.427742

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.698703
S2	C15	1.743998
S2	N11	1.671172
S2	O4	1.443921
S2	O3	1.434692
O5	C24	1.205795
O6	C29	1.421992
O6	C26	1.318926
O7	C30	1.418910
O7	C27	1.320692
N8	C18	1.373381
N8	C15	1.369555
N8	N9	1.320804
N9	C16	1.298888
N10	C22	1.326958
N10	C18	1.323547
N11	C24	1.366221
N11	H48	1.025067
N12	C24	1.388392
N12	C25	1.375221
N12	H40	1.008828
N13	C26	1.328680
N13	C25	1.323279
N14	C27	1.324728
N14	C25	1.321390
C15	C22	1.383797
C16	C17	1.502154
C16	C20	1.424524
C17	C19	1.524614
C17	H31	1.095701
C17	H32	1.094749
C18	C21	1.403938
C19	C23	1.522252
C19	H33	1.092605
C19	H34	1.090841
C20	C21	1.358343
C20	H35	1.081389
C21	H36	1.080372
C23	H39	1.092188
C23	H38	1.089884
C23	H37	1.088478
C26	C28	1.385209
C27	C28	1.390632
C28	H41	1.078938
C29	H43	1.090827
C29	H42	1.090805
C29	H44	1.086233
C30	H45	1.090299
C30	H46	1.090217
C30	H47	1.086647

Total SCF energy

	Value	Units
Total Energy	-2238.46824642	Eh
Nuclear Repulsion	3486.37458326	Eh
Electronic Energy	-5724.84282968	Eh
One Electron Energy	-10004.73439870	Eh
Two Electron Energy	4279.89156901	Eh
Potential Energy	-4469.95215569	Eh
Kinetic Energy	2231.48390927	Eh
Virial Ratio	2.00312991
Dispersion correction	-0.027016318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.74280	-14.96977	0.77304
y	21.46588	-20.52110	0.94477
z	-7.91625	8.98440	1.06815
μ [Debye]			4.12298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46824642	Eh
Final Single Point Energy	-2238.49526274
Nuclear Repulsion	3486.37458326	Eh
Dispersion correction	-0.027016318	Eh

Report data

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