chlorsulfuron_CONF1_gas

Title:	chlorsulfuron_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428292
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H12ClN5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
chlorsulfuron_CONF1_gas
Cl	1.137390	-0.255093	2.182416
S	1.754981	-1.247018	-0.871643
O	2.304293	-1.400758	-2.193634
O	1.472837	-2.394414	-0.041201
O	0.986811	1.390899	-2.096606
O	-3.384678	-1.817512	1.121345
N	0.289396	-0.448621	-0.946643
N	-1.167906	1.298486	-1.425465
N	-3.335777	1.632339	-0.817455
N	-2.224549	-0.326045	-0.139865
N	-4.458879	0.032080	0.496562
C	2.785028	-0.095121	0.008108
C	2.528397	0.287222	1.321449
C	3.894704	0.409472	-0.654970
C	3.389269	1.159880	1.967286
C	4.756786	1.276486	-0.006786
C	0.121460	0.774301	-1.535304
C	4.503615	1.646836	1.303906
C	-2.275479	0.842615	-0.769435
C	-4.402146	1.177328	-0.165383
C	-3.343827	-0.679806	0.473764
C	-5.633683	2.015887	-0.204861
C	-2.227129	-2.645130	1.133396
H	-0.500277	-0.855573	-0.436880
H	4.072821	0.125225	-1.681837
H	3.182371	1.455845	2.986214
H	5.619224	1.665743	-0.529230
H	5.170568	2.326030	1.817560
H	-6.163017	1.838701	-1.143287
H	-6.302016	1.759654	0.612387
H	-5.382112	3.073662	-0.170784
H	-1.373011	-2.147244	1.593497
H	-1.948604	-2.966653	0.129175
H	-2.496285	-3.514636	1.725518
H	-1.283158	2.198274	-1.869212

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	C13	1.723447
S2	C12	1.778152
S2	N7	1.670629
S2	O4	1.444215
S2	O3	1.439805
O5	C17	1.201701
O6	C23	1.423031
O6	C21	1.309735
N7	C17	1.367575
N7	H24	1.024232
N8	C17	1.396173
N8	C19	1.365618
N8	H35	1.009858
N9	C20	1.330179
N9	C19	1.322952
N10	C19	1.328427
N10	C21	1.324564
N11	C20	1.324003
N11	C21	1.323118
C12	C13	1.391729
C12	C14	1.387684
C13	C15	1.385546
C14	C16	1.383850
C14	H25	1.080267
C15	C18	1.385268
C15	H26	1.081026
C16	C18	1.385340
C16	H27	1.080864
C18	H28	1.081652
C20	C22	1.490444
C22	H29	1.091894
C22	H31	1.087813
C22	H30	1.086379
C23	H33	1.090602
C23	H32	1.090459
C23	H34	1.085861

Total SCF energy

	Value	Units
Total Energy	-1897.71000060	Eh
Nuclear Repulsion	2366.42906337	Eh
Electronic Energy	-4264.13906397	Eh
One Electron Energy	-7308.47949245	Eh
Two Electron Energy	3044.34042848	Eh
Potential Energy	-3789.79307559	Eh
Kinetic Energy	1892.08307499	Eh
Virial Ratio	2.00297393
Dispersion correction	-0.018841668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.77907	8.54625	-0.23282
y	5.17041	-4.01508	1.15532
z	-0.00812	0.98680	0.97868
μ [Debye]			3.89384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.7100006	Eh
Final Single Point Energy	-1897.72884227
Nuclear Repulsion	2366.42906337	Eh
Dispersion correction	-0.018841668	Eh

Report data

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