chlorsulfuron_CONF7_gas

Title:	chlorsulfuron_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428280
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_CONF7_gas
Cl	1.137477	-0.252880	2.179300
S	1.753143	-1.244625	-0.875487
O	2.302114	-1.398738	-2.197610
O	1.470740	-2.391631	-0.044632
O	0.985014	1.391992	-2.103661
O	-3.389119	-1.812341	1.116271
N	0.287715	-0.445663	-0.950537
N	-1.170709	1.298478	-1.435705
N	-3.342523	1.628623	-0.840008
N	-2.228096	-0.323763	-0.148308
N	-4.465739	0.030514	0.476401
C	2.783599	-0.092654	0.003755
C	2.527945	0.289337	1.317450
C	3.892703	0.412169	-0.660107
C	3.389266	1.161918	1.962821
C	4.755301	1.278994	-0.012307
C	0.119587	0.775708	-1.542182
C	4.503050	1.649118	1.298667
C	-2.278735	0.840926	-0.782375
C	-4.409097	1.174190	-0.191620
C	-3.349952	-0.676775	0.464230
C	-5.635433	2.021430	-0.194013
C	-2.230310	-2.637948	1.133092
H	-0.502474	-0.852606	-0.441452
H	4.070057	0.128106	-1.687189
H	3.183213	1.457571	2.982053
H	5.617271	1.668508	-0.535339
H	5.170522	2.327990	1.812109
H	-6.518380	1.410769	-0.373302
H	-5.761009	2.481900	0.787532
H	-5.567108	2.808596	-0.939343
H	-1.949895	-2.963475	0.130689
H	-2.498786	-3.505372	1.728580
H	-1.377490	-2.136987	1.592249
H	-1.287425	2.196224	-1.883214

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	1.723423
S2	C12	1.778185
S2	N7	1.670764
S2	O4	1.444193
S2	O3	1.439837
O5	C17	1.201677
O6	C23	1.422936
O6	C21	1.310039
N7	C17	1.367501
N7	H24	1.024289
N8	C17	1.396241
N8	C19	1.365253
N8	H35	1.009869
N9	C20	1.328343
N9	C19	1.324928
N10	C19	1.327067
N10	C21	1.326040
N11	C20	1.325690
N11	C21	1.321131
C12	C13	1.391787
C12	C14	1.387685
C13	C15	1.385560
C14	C16	1.383873
C14	H25	1.080298
C15	C18	1.385272
C15	H26	1.081065
C16	C18	1.385379
C16	H27	1.080868
C18	H28	1.081669
C20	C22	1.490544
C22	H30	1.091436
C22	H29	1.088415
C22	H31	1.086193
C23	H32	1.090602
C23	H34	1.090454
C23	H33	1.085868

Total SCF energy

	Value	Units
Total Energy	-1897.70999108	Eh
Nuclear Repulsion	2366.05988902	Eh
Electronic Energy	-4263.76988010	Eh
One Electron Energy	-7307.73634478	Eh
Two Electron Energy	3043.96646468	Eh
Potential Energy	-3789.79205517	Eh
Kinetic Energy	1892.08206409	Eh
Virial Ratio	2.00297446
Dispersion correction	-0.018830082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.77137	8.54963	-0.22174
y	5.20604	-4.03845	1.16759
z	0.18858	0.82970	1.01828
μ [Debye]			3.97799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.70999108	Eh
Final Single Point Energy	-1897.72882117
Nuclear Repulsion	2366.05988902	Eh
Dispersion correction	-0.018830082	Eh

Report data

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