propyrisulfuron_CONF71_gas

Title:	propyrisulfuron_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427959
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_CONF71_gas
Cl	-2.389887	-1.648542	1.291398
S	-0.883137	-0.395758	-1.572612
O	-0.587586	0.470779	-2.677385
O	-1.342457	-1.751033	-1.766158
O	0.782011	1.592655	-0.075296
O	2.088294	-4.523743	0.466057
O	5.490252	-2.372614	2.783812
N	-2.393607	1.712511	-0.544260
N	-2.077167	2.603477	-1.466503
N	-3.310860	0.832704	1.289931
N	0.465353	-0.596573	-0.606689
N	2.239932	0.069577	0.733638
N	2.149761	-2.246125	0.568274
N	3.865835	-1.146303	1.756056
C	-1.987778	0.405615	-0.487693
C	-2.566882	3.796702	-1.314312
C	-2.236943	4.813694	-2.369350
C	-3.195119	1.924369	0.550357
C	-1.072528	4.457313	-3.286938
C	-3.411882	4.146075	-0.221734
C	-3.734259	3.211074	0.709381
C	-2.579189	-0.081089	0.664873
C	0.279040	4.448827	-2.586592
C	1.123472	0.438318	-0.005086
C	2.766634	-1.167357	1.022885
C	2.680155	-3.422322	0.885617
C	4.388457	-2.325798	2.057087
C	3.832574	-3.532551	1.646167
C	0.896940	-4.412774	-0.302501
C	6.070309	-1.151416	3.214247
H	-3.142437	4.972449	-2.965551
H	-2.041755	5.771386	-1.875925
H	-1.058999	5.190532	-4.096907
H	-1.251021	3.485967	-3.750262
H	-3.789905	5.156761	-0.150212
H	-4.371279	3.415801	1.557652
H	0.480353	5.406526	-2.101731
H	0.342558	3.664963	-1.834456
H	1.079821	4.271223	-3.304333
H	2.731934	0.846688	1.148094
H	4.266044	-4.486436	1.903803
H	0.575769	-5.432675	-0.493702
H	1.072227	-3.911389	-1.255331
H	0.108715	-3.884038	0.235195
H	6.364254	-0.523798	2.372583
H	6.952632	-1.431271	3.783492
H	5.391586	-0.583469	3.851054
H	0.780123	-1.551869	-0.408116

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	1.698611
S2	C15	1.743410
S2	N11	1.670856
S2	O4	1.444024
S2	O3	1.434838
O5	C24	1.205827
O6	C29	1.422083
O6	C26	1.318885
O7	C30	1.418825
O7	C27	1.320709
N8	C18	1.373132
N8	C15	1.369626
N8	N9	1.320790
N9	C16	1.298757
N10	C22	1.327048
N10	C18	1.323668
N11	C24	1.366033
N11	H48	1.025233
N12	C24	1.388584
N12	C25	1.375167
N12	H40	1.008832
N13	C26	1.328708
N13	C25	1.323232
N14	C27	1.324750
N14	C25	1.321448
C15	C22	1.383856
C16	C17	1.502078
C16	C20	1.424715
C17	C19	1.524742
C17	H31	1.095709
C17	H32	1.094870
C18	C21	1.404126
C19	C23	1.522266
C19	H33	1.092631
C19	H34	1.090890
C20	C21	1.358355
C20	H35	1.081436
C21	H36	1.080403
C23	H37	1.092156
C23	H39	1.089929
C23	H38	1.088203
C26	C28	1.385156
C27	C28	1.390724
C28	H41	1.078967
C29	H43	1.090870
C29	H44	1.090861
C29	H42	1.086235
C30	H47	1.090299
C30	H45	1.090278
C30	H46	1.086670

Total SCF energy

	Value	Units
Total Energy	-2238.46823691	Eh
Nuclear Repulsion	3486.61817904	Eh
Electronic Energy	-5725.08641594	Eh
One Electron Energy	-10005.22910751	Eh
Two Electron Energy	4280.14269157	Eh
Potential Energy	-4469.95201632	Eh
Kinetic Energy	2231.48377941	Eh
Virial Ratio	2.00312996
Dispersion correction	-0.027035769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.80893	-15.01731	0.79162
y	21.25111	-20.29442	0.95669
z	-8.41867	9.45780	1.03913
μ [Debye]			4.11561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46823691	Eh
Final Single Point Energy	-2238.49527267
Nuclear Repulsion	3486.61817904	Eh
Dispersion correction	-0.027035769	Eh

Report data

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