propyrisulfuron_CONF66_gas

Title:	propyrisulfuron_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427965
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_CONF66_gas
Cl	-2.182540	-1.602253	1.432710
S	-1.013793	-0.437503	-1.614668
O	-0.807329	0.407737	-2.755065
O	-1.477872	-1.798507	-1.744497
O	0.732929	1.598397	-0.302439
O	1.939764	-4.499258	0.600944
O	5.224060	-2.259965	3.001457
N	-2.476130	1.677700	-0.522400
N	-2.294822	2.532858	-1.512984
N	-3.158441	0.858231	1.437977
N	0.403734	-0.609249	-0.743622
N	2.165596	0.100498	0.593219
N	2.038053	-2.220005	0.563957
N	3.697779	-1.075472	1.790114
C	-2.035174	0.382425	-0.461388
C	-2.790774	3.722205	-1.351786
C	-2.615940	4.700269	-2.477944
C	-3.151927	1.920334	0.648054
C	-1.605092	4.303572	-3.548242
C	-3.506858	4.103392	-0.180293
C	-3.697077	3.203106	0.818636
C	-2.480783	-0.066124	0.769434
C	-0.162001	4.314510	-3.063782
C	1.063011	0.445455	-0.177052
C	2.646637	-1.125211	0.990404
C	2.524037	-3.382003	0.988096
C	4.175213	-2.241445	2.198746
C	3.623325	-3.462506	1.827067
C	0.799544	-4.421254	-0.244981
C	5.790753	-1.023340	3.404232
H	-3.599929	4.851078	-2.935778
H	-2.342720	5.670710	-2.050499
H	-1.716690	5.006000	-4.377766
H	-1.852293	3.316889	-3.942390
H	-3.895879	5.109638	-0.104810
H	-4.234450	3.432524	1.727402
H	0.518848	4.109624	-3.889774
H	0.109243	5.288223	-2.650172
H	0.018308	3.557478	-2.302803
H	2.653234	0.891874	0.985329
H	4.019530	-4.405002	2.171994
H	0.479488	-5.447673	-0.400020
H	1.039269	-3.973792	-1.210545
H	-0.014386	-3.858071	0.213510
H	6.619989	-1.280423	4.057826
H	5.074598	-0.408646	3.950225
H	6.162021	-0.451612	2.553309
H	0.701838	-1.556933	-0.490716

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	1.699581
S2	C15	1.745152
S2	N11	1.672603
S2	O4	1.443799
S2	O3	1.434421
O5	C24	1.205799
O6	C29	1.421891
O6	C26	1.318909
O7	C30	1.418665
O7	C27	1.320897
N8	C18	1.373148
N8	C15	1.369636
N8	N9	1.321145
N9	C16	1.298653
N10	C22	1.326877
N10	C18	1.323663
N11	C24	1.366766
N11	H48	1.025150
N12	C24	1.388527
N12	C25	1.375325
N12	H40	1.008869
N13	C26	1.329027
N13	C25	1.323180
N14	C27	1.324544
N14	C25	1.321707
C15	C22	1.383722
C16	C17	1.501802
C16	C20	1.424948
C17	C19	1.524703
C17	H31	1.095714
C17	H32	1.095041
C18	C21	1.404205
C19	C23	1.522279
C19	H33	1.092689
C19	H34	1.090873
C20	C21	1.358145
C20	H35	1.081465
C21	H36	1.080397
C23	H38	1.092137
C23	H37	1.089861
C23	H39	1.088438
C26	C28	1.385203
C27	C28	1.390581
C28	H41	1.079005
C29	H43	1.090873
C29	H44	1.090812
C29	H42	1.086282
C30	H46	1.090337
C30	H47	1.090313
C30	H45	1.086696

Total SCF energy

	Value	Units
Total Energy	-2238.46806473	Eh
Nuclear Repulsion	3496.70918628	Eh
Electronic Energy	-5735.17725101	Eh
One Electron Energy	-10025.37321071	Eh
Two Electron Energy	4290.19595970	Eh
Potential Energy	-4469.94498840	Eh
Kinetic Energy	2231.47692368	Eh
Virial Ratio	2.00313297
Dispersion correction	-0.027298185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.93974	-12.24017	0.69957
y	20.74315	-19.75058	0.99256
z	-9.88007	10.95969	1.07962
μ [Debye]			4.13006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46806473	Eh
Final Single Point Energy	-2238.49536291
Nuclear Repulsion	3496.70918628	Eh
Dispersion correction	-0.027298185	Eh

Report data

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