chlorsulfuron_CONF6_gas

Title:	chlorsulfuron_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428281
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_CONF6_gas
Cl	1.161726	-0.177200	-2.123471
S	1.738286	-1.301962	0.892889
O	1.478845	-2.415773	0.011179
O	2.265212	-1.507835	2.216630
O	0.934622	1.285589	2.200928
O	-3.328334	-1.781811	-1.287984
N	0.267170	-0.515476	0.974512
N	-1.194721	1.228628	1.449978
N	-3.326799	1.610133	0.750295
N	-2.210487	-0.344010	0.070055
N	-4.406117	0.065788	-0.663457
C	2.776711	-0.109206	0.080078
C	2.538090	0.330296	-1.218668
C	3.874535	0.369050	0.781196
C	3.404482	1.233959	-1.812154
C	4.742506	1.267051	0.185116
C	0.086225	0.691724	1.591580
C	4.506944	1.694809	-1.111301
C	-2.276170	0.807968	0.729514
C	-4.366512	1.189877	0.033476
C	-3.302537	-0.663538	-0.606971
C	-5.578866	2.056996	0.029299
C	-2.184740	-2.628465	-1.265860
H	-0.506420	-0.898996	0.423543
H	4.039202	0.039991	1.796873
H	3.211261	1.574420	-2.819782
H	5.595743	1.635443	0.736992
H	5.178327	2.398762	-1.584136
H	-6.308427	1.700374	-0.691607
H	-6.033677	2.059041	1.021053
H	-5.307207	3.087360	-0.196493
H	-2.433523	-3.471518	-1.903261
H	-1.969157	-2.989985	-0.259847
H	-1.298187	-2.130135	-1.658848
H	-1.319564	2.115991	1.915491

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	1.723542
S2	C12	1.778104
S2	N7	1.670151
S2	O3	1.444056
S2	O4	1.439557
O5	C17	1.201565
O6	C23	1.423067
O6	C21	1.309572
N7	C17	1.367789
N7	H24	1.024254
N8	C17	1.396116
N8	C19	1.365853
N8	H35	1.009803
N9	C20	1.330957
N9	C19	1.322014
N10	C19	1.329005
N10	C21	1.324022
N11	C21	1.324008
N11	C20	1.323201
C12	C13	1.391705
C12	C14	1.387628
C13	C15	1.385449
C14	C16	1.383868
C14	H25	1.080275
C15	C18	1.385280
C15	H26	1.081001
C16	C18	1.385339
C16	H27	1.080876
C18	H28	1.081609
C20	C22	1.490542
C22	H30	1.091070
C22	H31	1.089234
C22	H29	1.085884
C23	H33	1.090520
C23	H34	1.090297
C23	H32	1.085777

Total SCF energy

	Value	Units
Total Energy	-1897.70994605	Eh
Nuclear Repulsion	2369.72940500	Eh
Electronic Energy	-4267.43935104	Eh
One Electron Energy	-7315.06508536	Eh
Two Electron Energy	3047.62573431	Eh
Potential Energy	-3789.79664490	Eh
Kinetic Energy	1892.08669885	Eh
Virial Ratio	2.00297198
Dispersion correction	-0.018929782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.63040	8.42024	-0.21016
y	5.30364	-4.09420	1.20944
z	-0.28816	-0.66710	-0.95526
μ [Debye]			3.95365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.70994605	Eh
Final Single Point Energy	-1897.72887583
Nuclear Repulsion	2369.729405	Eh
Dispersion correction	-0.018929782	Eh

Report data

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