chlorimuron_methyl_CONF38_gas

Title:	chlorimuron_methyl_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427603
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_CONF38_gas
Cl	-2.233693	2.864086	-1.235273
S	1.918542	-0.867796	-1.466149
O	2.733458	2.120054	1.097398
O	2.130192	0.527908	-1.785659
O	2.301366	-1.914399	-2.377637
O	0.753712	1.079096	0.961184
O	0.254537	-3.110623	-0.414107
O	-5.546457	-0.016546	1.160783
N	0.276823	-0.960208	-1.163567
N	-1.625683	-1.889991	-0.191005
N	-3.587909	-0.957808	0.477291
N	-1.994746	0.351511	-0.672527
C	2.686085	-1.196032	0.106062
C	2.742207	-0.210395	1.090291
C	3.331099	-2.410304	0.270520
C	3.477925	-0.461428	2.239980
C	4.040190	-2.654670	1.436184
C	4.118041	-1.679238	2.415275
C	1.953351	1.059156	1.012250
C	-0.300806	-2.056925	-0.590011
C	2.110941	3.411688	1.035808
C	-2.421588	-0.777852	-0.134261
C	1.775180	3.815272	-0.383547
C	-4.376552	0.091779	0.564401
C	-4.026163	1.348393	0.051043
C	-2.798057	1.392667	-0.558274
C	-5.910561	-1.275686	1.709401
H	3.281466	-3.156717	-0.508595
H	3.544417	0.295991	3.009492
H	-0.241820	-0.076516	-1.158787
H	4.537854	-3.605153	1.570551
H	4.681164	-1.861470	3.320734
H	-2.020516	-2.713850	0.237192
H	2.849664	4.086369	1.466214
H	1.222466	3.430333	1.669480
H	2.651113	3.758229	-1.028021
H	0.993655	3.190631	-0.810646
H	1.420578	4.846746	-0.385410
H	-4.675234	2.205374	0.135405
H	-6.891989	-1.129300	2.151586
H	-5.207077	-1.597039	2.477635
H	-5.966240	-2.047840	0.942027

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	1.715199
S2	C13	1.780087
S2	N9	1.671926
S2	O4	1.447367
S2	O5	1.439702
O3	C21	1.435144
O3	C19	1.319591
O6	C19	1.200891
O7	C20	1.204005
O8	C27	1.420911
O8	C24	1.317605
N9	C20	1.365800
N9	H30	1.024658
N10	C20	1.393690
N10	C22	1.368772
N10	H33	1.008955
N11	C22	1.329167
N11	C24	1.315743
N12	C22	1.321887
N12	C26	1.319988
C13	C14	1.394036
C13	C15	1.384755
C14	C19	1.496711
C14	C16	1.387834
C15	C17	1.386109
C15	H28	1.080100
C16	C18	1.386917
C16	H29	1.081783
C17	C18	1.384250
C17	H31	1.081269
C18	H32	1.081745
C21	C23	1.513335
C21	H35	1.091456
C21	H34	1.089108
C23	H38	1.090727
C23	H36	1.088972
C23	H37	1.087829
C24	C25	1.401923
C25	C26	1.371668
C25	H39	1.078344
C27	H41	1.090111
C27	H42	1.090039
C27	H40	1.086350

Total SCF energy

	Value	Units
Total Energy	-2109.55901679	Eh
Nuclear Repulsion	3006.61853570	Eh
Electronic Energy	-5116.17755248	Eh
One Electron Energy	-8875.89751852	Eh
Two Electron Energy	3759.71996604	Eh
Potential Energy	-4212.64606292	Eh
Kinetic Energy	2103.08704613	Eh
Virial Ratio	2.00307737
Dispersion correction	-0.024420095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.97817	-4.33357	-1.35540
y	1.70820	-1.20141	0.50678
z	13.88187	-11.64057	2.24130
μ [Debye]			6.78111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55901679	Eh
Final Single Point Energy	-2109.58343688
Nuclear Repulsion	3006.6185357	Eh
Dispersion correction	-0.024420095	Eh

Report data

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