chlorimuron_methyl_CONF69_gas

Title:	chlorimuron_methyl_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427586
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_CONF69_gas
Cl	-2.956778	1.411616	1.925591
S	1.298225	-2.080834	0.935003
O	2.539378	1.531760	2.147988
O	1.484865	-3.501393	0.794732
O	1.123251	-1.465822	2.232579
O	0.839328	1.190289	0.727912
O	0.536409	-2.529944	-1.915455
O	-4.821561	1.519994	-2.713993
N	-0.060001	-1.607780	0.080597
N	-1.314720	-1.249603	-1.851244
N	-3.072279	0.126000	-2.282632
N	-2.166448	0.020332	-0.104832
C	2.646323	-1.259262	0.113037
C	2.909111	0.087859	0.356783
C	3.488473	-2.022491	-0.678090
C	4.049560	0.652728	-0.196234
C	4.609315	-1.435738	-1.244903
C	4.891387	-0.102928	-0.998829
C	1.960467	0.975698	1.099359
C	-0.208177	-1.852394	-1.254978
C	1.741303	2.402437	2.960518
C	-2.213839	-0.332922	-1.377448
C	1.683353	3.808858	2.404513
C	-3.940225	1.024304	-1.869010
C	-3.973981	1.495648	-0.549226
C	-3.037110	0.934612	0.281151
C	-4.800203	1.061056	-4.058483
H	3.270650	-3.067225	-0.845004
H	4.277912	1.693214	-0.007141
H	-0.666064	-0.909286	0.521977
H	5.264595	-2.026565	-1.869982
H	5.772242	0.354482	-1.429049
H	-1.402931	-1.459151	-2.834184
H	2.231300	2.389821	3.932954
H	0.740437	1.984739	3.078707
H	1.157093	3.844777	1.452260
H	1.147928	4.451745	3.103872
H	2.681929	4.225117	2.271033
H	-4.683272	2.239333	-0.222679
H	-4.984844	-0.011544	-4.120070
H	-3.848288	1.279809	-4.542551
H	-5.598212	1.598014	-4.563454

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	1.714109
S2	C13	1.779881
S2	N9	1.672892
S2	O5	1.446568
S2	O4	1.439617
O3	C21	1.433599
O3	C19	1.320593
O6	C19	1.200406
O7	C20	1.204040
O8	C27	1.420821
O8	C24	1.317747
N9	C20	1.365852
N9	H30	1.024706
N10	C20	1.394033
N10	C22	1.368650
N10	H33	1.008892
N11	C22	1.329243
N11	C24	1.315813
N12	C22	1.321585
N12	C26	1.320206
C13	C14	1.393989
C13	C15	1.384781
C14	C19	1.496530
C14	C16	1.387634
C15	C17	1.386305
C15	H28	1.080174
C16	C18	1.387028
C16	H29	1.081902
C17	C18	1.384377
C17	H31	1.081292
C18	H32	1.081766
C21	C23	1.513446
C21	H35	1.090951
C21	H34	1.088985
C23	H37	1.090452
C23	H38	1.090065
C23	H36	1.088589
C24	C25	1.401833
C25	C26	1.371865
C25	H39	1.078329
C27	H40	1.090117
C27	H41	1.090099
C27	H42	1.086342

Total SCF energy

	Value	Units
Total Energy	-2109.55902860	Eh
Nuclear Repulsion	2983.74259589	Eh
Electronic Energy	-5093.30162450	Eh
One Electron Energy	-8830.13989532	Eh
Two Electron Energy	3736.83827082	Eh
Potential Energy	-4212.64546512	Eh
Kinetic Energy	2103.08643652	Eh
Virial Ratio	2.00307766
Dispersion correction	-0.023335430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.11671	-9.61745	-0.50074
y	14.42682	-12.17243	2.25439
z	-8.13008	6.71557	-1.41452
μ [Debye]			6.88348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.5590286	Eh
Final Single Point Energy	-2109.58236403
Nuclear Repulsion	2983.74259589	Eh
Dispersion correction	-0.023335430	Eh

Report data

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