CHLORSULFURON_4

Title:	CHLORSULFURON_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285672
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H13ClN5O4S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
CHLORSULFURON_4
Cl	-2.586643	2.050100	-1.309303
S	-2.507770	-1.314740	-0.860229
O	-3.174764	-2.557197	-0.683012
O	-2.271794	-0.758125	-2.136580
O	0.048099	0.318442	-0.378798
O	3.811772	2.270728	-0.233936
N	-0.972132	-1.700759	-0.184476
N	1.308064	-1.510431	0.158991
N	3.569197	-1.621626	0.509106
N	2.597541	0.423035	-0.030504
N	4.899479	0.326544	0.309134
C	-3.166812	-0.139436	0.273042
C	-3.193660	1.246178	0.080720
C	-3.719855	-0.693685	1.429261
C	-3.766775	2.044420	1.064052
C	-4.281786	0.111469	2.396748
C	0.091568	-0.871254	-0.162121
C	-4.301380	1.486080	2.209160
C	2.512977	-0.899522	0.217089
C	4.741241	-0.981699	0.546461
C	3.819997	1.007799	0.021859
C	5.944687	-1.785069	0.869499
C	5.071142	2.989680	-0.210886
H	-0.891036	-2.679491	0.042983
H	-3.722839	-1.768540	1.545815
H	-3.794987	3.113644	0.907559
H	-4.714113	-0.331029	3.283328
H	-4.747148	2.131420	2.954715
H	1.349285	-2.504869	0.322300
H	6.066024	-2.562758	0.113764
H	6.831109	-1.160997	0.908506
H	5.794314	-2.294017	1.822042
H	5.745570	2.564973	-0.949369
H	5.506620	2.927878	0.782693
H	4.806690	4.010144	-0.461454
H	1.725299	0.917388	-0.259301

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	1.716661
S2	C12	1.760676
S2	N7	1.721580
S2	O3	1.421262
S2	O4	1.412295
O5	C17	1.210048
O6	C23	1.450323
O6	C21	1.288599
N7	C17	1.349087
N7	H24	1.008083
N8	C17	1.411213
N8	C19	1.352184
N8	H29	1.008601
N9	C20	1.335885
N9	C19	1.312368
N10	C21	1.356130
N10	C19	1.348188
N10	H36	1.028367
N11	C20	1.338978
N11	C21	1.308402
C12	C13	1.399155
C12	C14	1.396385
C13	C15	1.390177
C14	C16	1.378430
C14	H25	1.081160
C15	C18	1.381600
C15	H26	1.080984
C16	C18	1.387490
C16	H27	1.081081
C18	H28	1.082139
C20	C22	1.482579
C22	H30	1.091173
C22	H32	1.090403
C22	H31	1.084772
C23	H34	1.086582
C23	H33	1.086548
C23	H35	1.083543

Total SCF energy

	Value	Units
Total Energy	-1898.07629090	Eh
Nuclear Repulsion	2288.22288488	Eh
Electronic Energy	-4186.29917578	Eh
One Electron Energy	-7129.57776066	Eh
Two Electron Energy	2943.27858488	Eh
Potential Energy	-3790.58844670	Eh
Kinetic Energy	1892.51215580	Eh
Virial Ratio	2.00294008
Dispersion correction	-0.016174718	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	22.93292	-18.13236	4.80056
y	-0.72145	0.83302	0.11157
z	12.13584	-9.99514	2.14070
μ [Debye]			13.36329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1898.0762909	Eh
Final Single Point Energy	-1898.0933025
Nuclear Repulsion	2288.22288488	Eh
Zero point vibrational energy	0.26721498	Eh
Dispersion correction	-0.016174718	Eh


Total enthalpy	-1897.80439713	Eh
Final Gibbs free energy	-1897.87424182	Eh

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