chlorimuron_methyl_CONF21_gas

Title:	chlorimuron_methyl_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427617
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_CONF21_gas
Cl	-6.087532	-1.257949	-1.516455
S	1.513722	-0.622189	1.866810
O	2.673084	2.308966	-0.851647
O	1.831183	-1.567539	2.905443
O	1.497314	0.801351	2.129749
O	0.741860	1.192610	-0.701204
O	0.325866	-3.132034	0.756520
O	-3.176338	2.110206	0.759775
N	-0.014221	-0.940660	1.275773
N	-1.661514	-2.207927	0.228884
N	-2.397711	-0.018967	0.515386
N	-3.721402	-1.658869	-0.549348
C	2.606943	-0.935014	0.494515
C	2.800439	0.009580	-0.514204
C	3.353605	-2.101140	0.532050
C	3.774525	-0.234272	-1.473832
C	4.300444	-2.341635	-0.451423
C	4.514233	-1.406631	-1.448664
C	1.942274	1.222504	-0.671375
C	-0.379583	-2.156564	0.766764
C	1.977267	3.543729	-1.058142
C	-2.624166	-1.246158	0.064865
C	3.010149	4.624063	-1.267270
C	-3.348621	0.879310	0.331505
C	-4.550246	0.563642	-0.306721
C	-4.653857	-0.745705	-0.719314
C	-1.955102	2.444129	1.413952
H	3.197711	-2.815436	1.326814
H	3.949472	0.491654	-2.255983
H	-0.631910	-0.141806	1.116412
H	4.875456	-3.257002	-0.427091
H	5.261592	-1.584242	-2.210155
H	-1.908592	-3.112903	-0.143809
H	1.355520	3.757426	-0.185846
H	1.314620	3.456092	-1.922082
H	3.623529	4.428235	-2.146100
H	2.509738	5.580546	-1.416714
H	3.666853	4.721050	-0.403684
H	-5.329217	1.293707	-0.458416
H	-1.097305	2.315159	0.754254
H	-1.806667	1.849180	2.315637
H	-2.050808	3.490613	1.689479

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	1.718503
S2	C13	1.782186
S2	N9	1.668939
S2	O5	1.447713
S2	O4	1.439870
O3	C21	1.432285
O3	C19	1.321734
O6	C19	1.201157
O7	C20	1.203871
O8	C27	1.425086
O8	C24	1.314611
N9	C20	1.367846
N9	H30	1.022303
N10	C20	1.391151
N10	C22	1.370621
N10	H33	1.009420
N11	C22	1.326744
N11	C24	1.320963
N12	C22	1.323448
N12	C26	1.316142
C13	C14	1.395426
C13	C15	1.385194
C14	C19	1.494100
C14	C16	1.388954
C15	C17	1.386204
C15	H28	1.079894
C16	C18	1.386444
C16	H29	1.081358
C17	C18	1.383629
C17	H31	1.081262
C18	H32	1.081647
C21	C23	1.509206
C21	H35	1.092325
C21	H34	1.092308
C23	H37	1.089773
C23	H36	1.089461
C23	H38	1.089242
C24	C25	1.396740
C25	C26	1.376720
C25	H39	1.078333
C27	H41	1.090428
C27	H40	1.089794
C27	H42	1.086372

Total SCF energy

	Value	Units
Total Energy	-2109.56150517	Eh
Nuclear Repulsion	2963.31758721	Eh
Electronic Energy	-5072.87909238	Eh
One Electron Energy	-8788.58513661	Eh
Two Electron Energy	3715.70604423	Eh
Potential Energy	-4212.63979552	Eh
Kinetic Energy	2103.07829036	Eh
Virial Ratio	2.00308273
Dispersion correction	-0.023834789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.11856	-25.63201	0.48655
y	22.72287	-21.10122	1.62166
z	-3.59437	2.09292	-1.50145
μ [Debye]			5.75191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.56150517	Eh
Final Single Point Energy	-2109.58533996
Nuclear Repulsion	2963.31758721	Eh
Dispersion correction	-0.023834789	Eh

Report data

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