propyrisulfuron_CONF171_gas

Title:	propyrisulfuron_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428022
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_CONF171_gas
Cl	-1.930633	-1.615638	1.345091
S	-0.771151	-0.303116	-1.641398
O	-0.498191	0.629336	-2.696100
O	-1.245943	-1.640914	-1.906980
O	0.929640	1.588227	-0.070881
O	1.888927	-4.594374	0.447408
O	4.988031	-2.661066	3.315325
N	-2.349898	1.708309	-0.507444
N	-2.192146	2.604585	-1.466544
N	-3.039591	0.788381	1.405167
N	0.593228	-0.568588	-0.715256
N	2.247145	-0.018099	0.818441
N	2.056245	-2.324146	0.598766
N	3.621033	-1.334917	2.061284
C	-1.840585	0.438235	-0.474889
C	-2.768951	3.753865	-1.285367
C	-2.594785	4.787380	-2.359084
C	-3.071384	1.874075	0.650100
C	-1.747265	4.356516	-3.547107
C	-3.544275	4.053426	-0.127523
C	-3.701604	3.114685	0.840684
C	-2.296015	-0.075710	0.725303
C	-1.613331	5.474985	-4.570151
C	1.222845	0.421288	-0.011378
C	2.650766	-1.286311	1.165023
C	2.463943	-3.531444	0.975679
C	4.022709	-2.544799	2.421150
C	3.472829	-3.714066	1.907127
C	0.846711	-4.410478	-0.502534
C	5.549984	-1.479065	3.862846
H	-3.589892	5.094344	-2.701544
H	-2.161447	5.682725	-1.898422
H	-2.188527	3.473698	-4.013140
H	-0.761717	4.041118	-3.200546
H	-4.002159	5.029114	-0.037988
H	-4.279322	3.280902	1.738405
H	-1.008517	5.157502	-5.419033
H	-2.585827	5.784236	-4.958582
H	-1.135889	6.357933	-4.140499
H	2.718415	0.723417	1.314150
H	3.805614	-4.693460	2.214180
H	1.196473	-3.888416	-1.394017
H	0.000174	-3.865380	-0.083347
H	0.524525	-5.409698	-0.780627
H	6.014532	-0.858545	3.096180
H	6.307571	-1.813884	4.566341
H	4.804100	-0.882290	4.388398
H	0.849762	-1.539852	-0.507852

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	1.699712
S2	C15	1.747579
S2	N11	1.670253
S2	O4	1.444183
S2	O3	1.434005
O5	C24	1.204681
O6	C29	1.422119
O6	C26	1.318914
O7	C30	1.418695
O7	C27	1.320952
N8	C18	1.374019
N8	C15	1.368776
N8	N9	1.322146
N9	C16	1.298604
N10	C22	1.327318
N10	C18	1.322826
N11	C24	1.368107
N11	H48	1.025758
N12	C24	1.389551
N12	C25	1.375278
N12	H40	1.008796
N13	C26	1.328853
N13	C25	1.323331
N14	C27	1.324636
N14	C25	1.321766
C15	C22	1.382757
C16	C17	1.500452
C16	C20	1.425295
C17	C19	1.521622
C17	H31	1.096241
C17	H32	1.096191
C18	C21	1.404497
C19	C23	1.521687
C19	H33	1.091452
C19	H34	1.091277
C20	C21	1.357723
C20	H35	1.081500
C21	H36	1.080412
C23	H38	1.091908
C23	H39	1.091856
C23	H37	1.089585
C26	C28	1.385207
C27	C28	1.390602
C28	H41	1.079000
C29	H42	1.090699
C29	H43	1.090630
C29	H44	1.086085
C30	H47	1.090270
C30	H45	1.090242
C30	H46	1.086714

Total SCF energy

	Value	Units
Total Energy	-2238.46823645	Eh
Nuclear Repulsion	3465.21139570	Eh
Electronic Energy	-5703.67963214	Eh
One Electron Energy	-9962.33507745	Eh
Two Electron Energy	4258.65544531	Eh
Potential Energy	-4469.94624753	Eh
Kinetic Energy	2231.47801108	Eh
Virial Ratio	2.00313255
Dispersion correction	-0.026245254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.41535	-6.93893	0.47642
y	22.59182	-21.68488	0.90695
z	-12.68700	13.79404	1.10704
μ [Debye]			3.83387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46823645	Eh
Final Single Point Energy	-2238.4944817
Nuclear Repulsion	3465.2113957	Eh
Dispersion correction	-0.026245254	Eh

Report data

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