chlorsulfuron_CONF9_gas

Title:	chlorsulfuron_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428278
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_CONF9_gas
Cl	1.167498	-0.178800	2.205985
S	1.737359	-1.246505	-0.830716
O	2.266443	-1.433535	-2.157030
O	1.459858	-2.373139	0.029552
O	0.966021	1.370982	-2.101112
O	-3.420803	-1.813713	1.121044
N	0.276234	-0.441036	-0.904313
N	-1.193417	1.277260	-1.446099
N	-3.381239	1.588323	-0.900833
N	-2.255083	-0.334148	-0.148877
N	-4.511426	-0.001396	0.419965
C	2.786813	-0.082789	0.007522
C	2.550563	0.332923	1.314524
C	3.891831	0.396305	-0.681762
C	3.426519	1.214350	1.927282
C	4.769373	1.271399	-0.066071
C	0.101773	0.762649	-1.529246
C	4.535864	1.676100	1.237993
C	-2.309070	0.818378	-0.806723
C	-4.456511	1.129403	-0.267213
C	-3.383515	-0.691748	0.446004
C	-5.685947	1.970576	-0.311899
C	-2.249283	-2.618645	1.183159
H	-0.514986	-0.846233	-0.395997
H	4.055047	0.085623	-1.703392
H	3.235263	1.536562	2.941231
H	5.627994	1.640248	-0.609213
H	5.214777	2.362157	1.726182
H	-6.574027	1.365963	-0.149414
H	-5.640573	2.718614	0.482277
H	-5.757277	2.503215	-1.257272
H	-1.939097	-2.960285	0.195024
H	-2.517183	-3.477908	1.790641
H	-1.416599	-2.092883	1.651552
H	-1.311351	2.163275	-1.916062

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	1.723204
S2	C12	1.777141
S2	N7	1.670055
S2	O4	1.444428
S2	O3	1.440145
O5	C17	1.201676
O6	C23	1.422755
O6	C21	1.309914
N7	C17	1.367419
N7	H24	1.024011
N8	C17	1.396157
N8	C19	1.365304
N8	H35	1.009850
N9	C20	1.329771
N9	C19	1.323336
N10	C19	1.328154
N10	C21	1.324809
N11	C20	1.324362
N11	C21	1.322667
C12	C13	1.391720
C12	C14	1.387699
C13	C15	1.385527
C14	C16	1.383815
C14	H25	1.080227
C15	C18	1.385272
C15	H26	1.080968
C16	C18	1.385241
C16	H27	1.080871
C18	H28	1.081631
C20	C22	1.490329
C22	H30	1.091941
C22	H31	1.087438
C22	H29	1.086575
C23	H32	1.090571
C23	H34	1.090495
C23	H33	1.085881

Total SCF energy

	Value	Units
Total Energy	-1897.71005369	Eh
Nuclear Repulsion	2363.04081801	Eh
Electronic Energy	-4260.75087171	Eh
One Electron Energy	-7301.71408622	Eh
Two Electron Energy	3040.96321451	Eh
Potential Energy	-3789.79563941	Eh
Kinetic Energy	1892.08558572	Eh
Virial Ratio	2.00297263
Dispersion correction	-0.018740812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.80486	8.60152	-0.20333
y	5.07504	-3.88816	1.18688
z	-0.20111	1.17592	0.97481
μ [Debye]			3.93796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.71005369	Eh
Final Single Point Energy	-1897.7287945
Nuclear Repulsion	2363.04081801	Eh
Dispersion correction	-0.018740812	Eh

Report data

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