propyrisulfuron_CONF10_gas

Title:	propyrisulfuron_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428032
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_CONF10_gas
Cl	-5.106430	-0.504579	0.808757
S	-1.652197	-0.873317	1.717990
O	-2.614891	-1.859873	2.113569
O	-0.897425	-0.106399	2.682594
O	-1.801335	-2.494146	-0.823923
O	4.653249	-2.321073	-2.874812
O	3.682900	-0.143735	1.113178
N	-1.787518	1.186583	-0.073358
N	-0.477176	1.374048	-0.091836
N	-3.942256	1.410731	-0.582226
N	-0.463411	-1.542292	0.760108
N	0.429246	-2.456569	-1.180164
N	2.539578	-2.399586	-2.024514
N	2.060873	-1.307826	0.010641
C	-2.456579	0.221015	0.625457
C	-0.044813	2.333956	-0.860108
C	1.435551	2.559631	-0.868385
C	-2.728223	1.884204	-0.794025
C	1.878983	3.565653	0.195290
C	-0.916138	3.150490	-1.631793
C	-2.258660	2.927877	-1.605361
C	-3.783552	0.398207	0.268873
C	3.391625	3.721028	0.231605
C	-0.710762	-2.181763	-0.427257
C	1.729099	-2.033729	-1.045246
C	3.794011	-1.986828	-1.929359
C	3.319601	-0.891402	0.086674
C	4.262577	-1.205020	-0.877584
C	4.195085	-3.119367	-3.955089
C	2.718005	0.155730	2.116902
H	1.936502	1.605248	-0.698385
H	1.746842	2.908083	-1.856751
H	1.514199	3.234633	1.170677
H	1.406984	4.533824	0.006958
H	-0.494766	3.936126	-2.243366
H	-2.963883	3.508440	-2.182386
H	3.879542	2.770301	0.452437
H	3.779696	4.075583	-0.724558
H	3.696905	4.435706	0.995229
H	0.241328	-2.972528	-2.026683
H	5.287193	-0.872375	-0.816092
H	5.059717	-3.268321	-4.596132
H	3.405132	-2.622371	-4.518786
H	3.823398	-4.085990	-3.614553
H	2.356321	-0.745958	2.612673
H	1.862897	0.702512	1.716738
H	3.235395	0.776909	2.842593
H	0.489317	-1.196583	0.914704

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	1.690119
S2	C15	1.743049
S2	N11	1.666817
S2	O4	1.445097
S2	O3	1.434069
O5	C24	1.201781
O6	C29	1.419220
O6	C26	1.320565
O7	C30	1.424136
O7	C27	1.320872
N8	C18	1.375122
N8	C15	1.366860
N8	N9	1.323813
N9	C16	1.303305
N10	C22	1.332202
N10	C18	1.320194
N11	C24	1.371110
N11	H48	1.025234
N12	C24	1.393559
N12	C25	1.373541
N12	H40	1.009020
N13	C26	1.324019
N13	C25	1.322760
N14	C27	1.328001
N14	C25	1.323596
C15	C22	1.385426
C16	C17	1.497490
C16	C20	1.421771
C17	C19	1.529744
C17	H32	1.093247
C17	H31	1.091191
C18	C21	1.402857
C19	C23	1.521035
C19	H34	1.093438
C19	H33	1.092713
C20	C21	1.361110
C20	H35	1.081110
C21	H36	1.080440
C23	H37	1.091197
C23	H38	1.091126
C23	H39	1.089533
C26	C28	1.391765
C27	C28	1.384685
C28	H41	1.079014
C29	H43	1.090314
C29	H44	1.090172
C29	H42	1.086606
C30	H46	1.091014
C30	H45	1.090709
C30	H47	1.086362

Total SCF energy

	Value	Units
Total Energy	-2238.46939583	Eh
Nuclear Repulsion	3572.42602645	Eh
Electronic Energy	-5810.89542228	Eh
One Electron Energy	-10175.67929711	Eh
Two Electron Energy	4364.78387483	Eh
Potential Energy	-4469.95295836	Eh
Kinetic Energy	2231.48356253	Eh
Virial Ratio	2.00313058
Dispersion correction	-0.029977592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.77897	-41.82078	2.95819
y	18.94433	-17.33619	1.60814
z	-10.71977	8.71833	-2.00144
μ [Debye]			9.95618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46939583	Eh
Final Single Point Energy	-2238.49937342
Nuclear Repulsion	3572.42602645	Eh
Dispersion correction	-0.029977592	Eh

Report data

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