chlorimuron_methyl_CONF75_gas

Title:	chlorimuron_methyl_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427580
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClN4O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
chlorimuron_methyl_CONF75_gas
Cl	-3.395415	0.974915	1.943943
S	1.248696	-2.107700	0.612012
O	1.230041	0.848482	1.458220
O	1.303522	-3.445179	0.079636
O	0.945708	-1.876093	2.005279
O	3.002591	1.147933	2.799883
O	0.892386	-1.607167	-2.310357
O	-4.548902	2.372977	-2.711156
N	0.065334	-1.249959	-0.220354
N	-0.947394	-0.331266	-2.113718
N	-2.744350	1.017696	-2.407305
N	-2.135541	0.334164	-0.227524
C	2.782578	-1.297252	0.184332
C	3.245940	-0.149912	0.834691
C	3.576221	-1.953074	-0.745521
C	4.527371	0.302570	0.543362
C	4.835677	-1.462373	-1.049106
C	5.314113	-0.338428	-0.399180
C	2.486061	0.665831	1.831298
C	0.073507	-1.116786	-1.576553
C	0.323199	1.505157	2.351149
C	-1.976297	0.361539	-1.542143
C	-0.068216	2.855157	1.796213
C	-3.754774	1.696109	-1.909691
C	-4.035233	1.735637	-0.535734
C	-3.166361	1.017083	0.243000
C	-4.281218	2.351459	-4.107483
H	3.213301	-2.847390	-1.228875
H	4.904860	1.172792	1.062524
H	-0.629918	-0.745452	0.329397
H	5.443553	-1.972061	-1.783956
H	6.303875	0.039206	-0.617746
H	-0.899317	-0.256813	-3.119044
H	0.766009	1.599430	3.341684
H	-0.542847	0.848635	2.430089
H	-0.822849	3.309576	2.438365
H	0.785237	3.531253	1.751530
H	-0.491703	2.766791	0.795674
H	-4.869500	2.288515	-0.134181
H	-4.341406	1.340941	-4.511708
H	-3.296562	2.760964	-4.333333
H	-5.047717	2.972768	-4.561499

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	C26	1.716814
S2	C13	1.786765
S2	N9	1.681933
S2	O5	1.444519
S2	O4	1.440583
O3	C21	1.432099
O3	C19	1.322927
O6	C19	1.198909
O7	C20	1.203954
O8	C27	1.421917
O8	C24	1.315726
N9	C20	1.362746
N9	H30	1.019867
N10	C20	1.395646
N10	C22	1.365766
N10	H33	1.009225
N11	C22	1.330020
N11	C24	1.314846
N12	C22	1.324512
N12	C26	1.323012
C13	C14	1.397877
C13	C15	1.387299
C14	C19	1.495352
C14	C16	1.389848
C15	C17	1.385345
C15	H28	1.079418
C16	C18	1.385001
C16	H29	1.081348
C17	C18	1.383675
C17	H31	1.081342
C18	H32	1.081669
C21	C23	1.511178
C21	H35	1.089628
C21	H34	1.089095
C23	H36	1.090104
C23	H38	1.090059
C23	H37	1.089718
C24	C25	1.402846
C25	C26	1.370286
C25	H39	1.078388
C27	H41	1.090069
C27	H40	1.090031
C27	H42	1.086129

Total SCF energy

	Value	Units
Total Energy	-2109.55668494	Eh
Nuclear Repulsion	3005.03327353	Eh
Electronic Energy	-5114.58995847	Eh
One Electron Energy	-8871.73405443	Eh
Two Electron Energy	3757.14409596	Eh
Potential Energy	-4212.63647431	Eh
Kinetic Energy	2103.07978937	Eh
Virial Ratio	2.00307972
Dispersion correction	-0.025232086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.87409	-6.24257	-1.36848
y	14.05338	-11.84403	2.20936
z	-9.74295	7.77167	-1.97128
μ [Debye]			8.29108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55668494	Eh
Final Single Point Energy	-2109.58191703
Nuclear Repulsion	3005.03327353	Eh
Dispersion correction	-0.025232086	Eh

Report data

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