chlorimuron_methyl_CONF18_gas

Title:	chlorimuron_methyl_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427621
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_CONF18_gas
Cl	-6.125395	-0.725779	0.925630
S	1.810369	-0.745868	-1.639536
O	2.778899	2.354070	1.004300
O	1.900537	0.647905	-2.019180
O	2.204493	-1.791457	-2.547618
O	0.827475	1.315724	0.646325
O	0.364931	-3.102817	-0.492686
O	-2.811298	2.282869	-1.300624
N	0.207180	-0.950595	-1.223471
N	-1.612503	-2.044501	-0.270170
N	-2.186609	0.145890	-0.806246
N	-3.703968	-1.327914	0.242881
C	2.706103	-0.982829	-0.116983
C	2.824483	0.034659	0.831312
C	3.382944	-2.181716	0.036363
C	3.653656	-0.172435	1.926318
C	4.181705	-2.382442	1.151620
C	4.321463	-1.376607	2.091333
C	2.020436	1.292894	0.787144
C	-0.278745	-2.099848	-0.662140
C	2.140730	3.634516	1.076610
C	-2.528591	-1.025214	-0.284787
C	1.504327	3.885651	2.426917
C	-3.096345	1.103697	-0.794444
C	-4.371772	0.904954	-0.260970
C	-4.593227	-0.357492	0.241691
C	-1.513104	2.499442	-1.847153
H	3.288630	-2.953509	-0.713088
H	3.769235	0.608377	2.665557
H	-0.378904	-0.113092	-1.197156
H	4.699967	-3.323454	1.275226
H	4.953384	-1.523389	2.956970
H	-1.947296	-2.902657	0.143009
H	1.409567	3.732689	0.272522
H	2.943143	4.346292	0.889449
H	1.120552	4.905817	2.460720
H	0.670779	3.211592	2.614835
H	2.230251	3.779743	3.233105
H	-5.117316	1.683942	-0.249433
H	-0.735072	2.380439	-1.093524
H	-1.518117	3.523848	-2.209032
H	-1.309884	1.826390	-2.680976

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	1.717832
S2	C13	1.782318
S2	N9	1.668903
S2	O4	1.447364
S2	O5	1.439862
O3	C21	1.432491
O3	C19	1.322315
O6	C19	1.201460
O7	C20	1.203736
O8	C27	1.425098
O8	C24	1.314502
N9	C20	1.368210
N9	H30	1.022545
N10	C20	1.391264
N10	C22	1.370539
N10	H33	1.009572
N11	C22	1.326784
N11	C24	1.321042
N12	C22	1.323470
N12	C26	1.316245
C13	C14	1.395908
C13	C15	1.385265
C14	C19	1.493853
C14	C16	1.389048
C15	C17	1.386401
C15	H28	1.079924
C16	C18	1.386804
C16	H29	1.081434
C17	C18	1.383581
C17	H31	1.081378
C18	H32	1.081756
C21	C23	1.513739
C21	H34	1.091235
C21	H35	1.088816
C23	H36	1.090488
C23	H38	1.090010
C23	H37	1.088334
C24	C25	1.396713
C25	C26	1.376764
C25	H39	1.078328
C27	H42	1.090669
C27	H40	1.089703
C27	H41	1.086457

Total SCF energy

	Value	Units
Total Energy	-2109.56073316	Eh
Nuclear Repulsion	2978.89170277	Eh
Electronic Energy	-5088.45243593	Eh
One Electron Energy	-8819.70380796	Eh
Two Electron Energy	3731.25137203	Eh
Potential Energy	-4212.63730192	Eh
Kinetic Energy	2103.07656876	Eh
Virial Ratio	2.00308318
Dispersion correction	-0.024328468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.60531	-22.32863	0.27668
y	19.86478	-18.17625	1.68854
z	7.69193	-6.16374	1.52819
μ [Debye]			5.83124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.56073316	Eh
Final Single Point Energy	-2109.58506163
Nuclear Repulsion	2978.89170277	Eh
Dispersion correction	-0.024328468	Eh

Report data

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