CHLORSULFURON_8

Title:	CHLORSULFURON_8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285668
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H13ClN5O4S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
CHLORSULFURON_8
Cl	-2.756843	-1.819077	1.654265
S	-2.466471	-0.730179	-1.439710
O	-3.089438	-2.002210	-1.498394
O	-2.312086	0.093767	-2.580620
O	0.003682	0.950021	-0.824409
O	5.771413	-0.770318	0.666095
N	-0.894845	-1.138091	-0.906584
N	1.334997	-0.854712	-0.378149
N	2.522030	1.152292	-0.261052
N	3.561365	-0.884259	0.153853
N	4.774381	1.169926	0.264906
C	-3.113278	0.240606	-0.122973
C	-3.276320	-0.242306	1.177021
C	-3.524036	1.528896	-0.444691
C	-3.857836	0.566510	2.137447
C	-4.110500	2.329907	0.518118
C	0.106531	-0.251354	-0.720613
C	-4.277716	1.844931	1.804750
C	2.492411	-0.189196	-0.156106
C	3.695632	1.815135	-0.044106
C	4.672398	-0.174805	0.355597
C	3.680038	3.292740	-0.179861
C	5.796725	-2.205951	0.794702
H	-0.794970	-2.115054	-0.679894
H	-3.381503	1.885286	-1.454860
H	-3.983379	0.185985	3.141541
H	-4.437504	3.327684	0.260519
H	-4.739006	2.463318	2.563506
H	1.417767	-1.857295	-0.309758
H	4.669533	3.684133	0.031389
H	3.383501	3.571943	-1.192331
H	2.956416	3.726954	0.511741
H	5.525216	-2.667263	-0.151800
H	5.112044	-2.519278	1.579202
H	6.820979	-2.441797	1.059123
H	1.636608	1.605443	-0.511323

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.727375
S2	C12	1.759142
S2	N7	1.708983
S2	O3	1.417602
S2	O4	1.415767
O5	C17	1.210229
O6	C23	1.441604
O6	C21	1.287975
N7	C17	1.350423
N7	H24	1.007879
N8	C17	1.410834
N8	C19	1.353448
N8	H29	1.008316
N9	C20	1.365199
N9	C19	1.345913
N9	H36	1.025648
N10	C21	1.333574
N10	C19	1.312193
N11	C21	1.351639
N11	C20	1.294404
C12	C13	1.396342
C12	C14	1.389934
C13	C15	1.383749
C14	C16	1.382953
C14	H25	1.080634
C15	C18	1.386127
C15	H26	1.081094
C16	C18	1.385130
C16	H27	1.081133
C18	H28	1.082082
C20	C22	1.483910
C22	H31	1.091322
C22	H32	1.091093
C22	H30	1.084857
C23	H34	1.087383
C23	H33	1.087378
C23	H35	1.083807

Total SCF energy

	Value	Units
Total Energy	-1898.08501032	Eh
Nuclear Repulsion	2289.36439329	Eh
Electronic Energy	-4187.44940361	Eh
One Electron Energy	-7131.20811723	Eh
Two Electron Energy	2943.75871362	Eh
Potential Energy	-3790.59906863	Eh
Kinetic Energy	1892.51405832	Eh
Virial Ratio	2.00294368
Dispersion correction	-0.016540012	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	17.72284	-13.85232	3.87052
y	11.09148	-10.24570	0.84577
z	2.44321	-1.12200	1.32120
μ [Debye]			10.61542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1898.08501032	Eh
Final Single Point Energy	-1898.101539
Nuclear Repulsion	2289.36439329	Eh
Zero point vibrational energy	0.26788251	Eh
Dispersion correction	-0.016540012	Eh


Total enthalpy	-1897.81124339	Eh
Final Gibbs free energy	-1897.88256472	Eh

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