chlorimuron_methyl_CONF20_gas

Title:	chlorimuron_methyl_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427618
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_CONF20_gas
Cl	-5.973280	-0.953618	-1.808983
S	1.516704	-0.639472	1.849533
O	2.820874	2.325020	-0.761894
O	1.785149	-1.617351	2.871718
O	1.532386	0.777366	2.146669
O	0.853696	1.264838	-0.691550
O	0.286975	-3.089787	0.651752
O	-3.052920	2.256776	0.674462
N	-0.004403	-0.902525	1.216263
N	-1.653160	-2.092492	0.084145
N	-2.331594	0.110535	0.402513
N	-3.662403	-1.456922	-0.759050
C	2.629460	-0.949214	0.492735
C	2.869942	0.014115	-0.487730
C	3.337693	-2.139347	0.512155
C	3.851408	-0.236885	-1.437795
C	4.292693	-2.385550	-0.462161
C	4.552573	-1.433108	-1.431506
C	2.053383	1.257178	-0.629685
C	-0.388873	-2.093580	0.664514
C	2.168376	3.585057	-0.957772
C	-2.578346	-1.096149	-0.090792
C	3.238261	4.638101	-1.112626
C	-3.245882	1.043759	0.206162
C	-4.430695	0.783628	-0.486617
C	-4.558950	-0.510174	-0.940036
C	-1.842459	2.539420	1.371667
H	3.145495	-2.867884	1.285755
H	4.062394	0.502381	-2.198368
H	-0.594837	-0.082538	1.059604
H	4.837034	-3.319734	-0.452477
H	5.305229	-1.615700	-2.186600
H	-1.912964	-2.980385	-0.319906
H	1.528703	3.797713	-0.098350
H	1.528347	3.537313	-1.841610
H	3.872880	4.441195	-1.976080
H	2.770793	5.611669	-1.257728
H	3.870225	4.698697	-0.227560
H	-5.179529	1.542575	-0.648435
H	-1.916656	3.581456	1.669744
H	-0.970457	2.401852	0.732905
H	-1.736243	1.919314	2.262232

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	1.718150
S2	C13	1.781872
S2	N9	1.668531
S2	O5	1.447745
S2	O4	1.439851
O3	C21	1.432416
O3	C19	1.321669
O6	C19	1.201305
O7	C20	1.203894
O8	C27	1.425201
O8	C24	1.314515
N9	C20	1.367792
N9	H30	1.022513
N10	C20	1.391133
N10	C22	1.370865
N10	H33	1.009509
N11	C22	1.326772
N11	C24	1.321130
N12	C22	1.323596
N12	C26	1.316391
C13	C14	1.395402
C13	C15	1.385059
C14	C19	1.494030
C14	C16	1.388848
C15	C17	1.386338
C15	H28	1.079890
C16	C18	1.386586
C16	H29	1.081435
C17	C18	1.383587
C17	H31	1.081250
C18	H32	1.081664
C21	C23	1.509151
C21	H35	1.092285
C21	H34	1.092250
C23	H37	1.089686
C23	H36	1.089526
C23	H38	1.089216
C24	C25	1.396923
C25	C26	1.376939
C25	H39	1.078396
C27	H42	1.090376
C27	H41	1.089646
C27	H40	1.086367

Total SCF energy

	Value	Units
Total Energy	-2109.56155364	Eh
Nuclear Repulsion	2965.19587336	Eh
Electronic Energy	-5074.75742700	Eh
One Electron Energy	-8792.33403087	Eh
Two Electron Energy	3717.57660387	Eh
Potential Energy	-4212.63803851	Eh
Kinetic Energy	2103.07648487	Eh
Virial Ratio	2.00308361
Dispersion correction	-0.023892326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.70250	-26.13640	0.56610
y	21.99222	-20.34910	1.64312
z	-2.25382	0.79205	-1.46177
μ [Debye]			5.77222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.56155364	Eh
Final Single Point Energy	-2109.58544597
Nuclear Repulsion	2965.19587336	Eh
Dispersion correction	-0.023892326	Eh

Report data

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