chlorimuron_methyl_CONF56_gas

Title:	chlorimuron_methyl_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427595
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_CONF56_gas
Cl	-2.527101	2.646876	-1.324188
S	1.676739	-1.048034	-1.442012
O	2.691974	2.277121	0.543845
O	1.837470	0.290293	-1.968313
O	1.999972	-2.210040	-2.228074
O	0.713974	1.250520	0.740736
O	0.140138	-3.155808	0.003103
O	-5.640826	-0.007088	1.550939
N	0.067864	-1.107242	-0.988912
N	-1.749564	-1.947248	0.205398
N	-3.697570	-0.983810	0.871892
N	-2.198270	0.218366	-0.500371
C	2.577687	-1.147433	0.089867
C	2.710628	-0.026319	0.907356
C	3.241989	-2.327666	0.378249
C	3.543567	-0.106245	2.014401
C	4.049630	-2.398788	1.502626
C	4.204665	-1.288096	2.314288
C	1.913300	1.222749	0.698751
C	-0.448732	-2.138201	-0.257228
C	2.042651	3.532672	0.303632
C	-2.569298	-0.851291	0.181361
C	3.116647	4.573326	0.101971
C	-4.505397	0.054668	0.884952
C	-4.212497	1.252366	0.218116
C	-3.019506	1.251454	-0.458933
C	-5.950787	-1.204583	2.249613
H	3.131302	-3.181477	-0.273987
H	3.670692	0.757889	2.652728
H	-0.464183	-0.233897	-1.051961
H	4.563648	-3.321316	1.734764
H	4.845128	-1.336388	3.184737
H	-2.098260	-2.724118	0.746489
H	1.399916	3.784895	1.150228
H	1.405315	3.443806	-0.578550
H	2.652784	5.539454	-0.095645
H	3.745128	4.679529	0.985885
H	3.754012	4.327863	-0.746583
H	-4.877304	2.101030	0.242687
H	-5.203144	-1.430917	3.009979
H	-6.030053	-2.055975	1.573457
H	-6.911387	-1.025636	2.724421

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	1.714156
S2	C13	1.779955
S2	N9	1.672508
S2	O4	1.447047
S2	O5	1.439663
O3	C21	1.433782
O3	C19	1.319860
O6	C19	1.200382
O7	C20	1.204186
O8	C27	1.420639
O8	C24	1.317783
N9	C20	1.365690
N9	H30	1.024588
N10	C20	1.393790
N10	C22	1.368818
N10	H33	1.008908
N11	C22	1.329433
N11	C24	1.315748
N12	C22	1.321585
N12	C26	1.320385
C13	C14	1.393864
C13	C15	1.384706
C14	C19	1.496469
C14	C16	1.387705
C15	C17	1.386206
C15	H28	1.080119
C16	C18	1.386995
C16	H29	1.081827
C17	C18	1.384365
C17	H31	1.081277
C18	H32	1.081761
C21	C23	1.509005
C21	H34	1.092451
C21	H35	1.091943
C23	H36	1.089782
C23	H37	1.089757
C23	H38	1.089280
C24	C25	1.401764
C25	C26	1.371723
C25	H39	1.078333
C27	H40	1.090116
C27	H41	1.090109
C27	H42	1.086378

Total SCF energy

	Value	Units
Total Energy	-2109.55951019	Eh
Nuclear Repulsion	2973.88592884	Eh
Electronic Energy	-5083.44543903	Eh
One Electron Energy	-8810.45331253	Eh
Two Electron Energy	3727.00787350	Eh
Potential Energy	-4212.64435724	Eh
Kinetic Energy	2103.08484705	Eh
Virial Ratio	2.00307865
Dispersion correction	-0.022934077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.61831	-8.72346	-1.10515
y	5.30414	-4.47520	0.82894
z	15.23547	-12.98612	2.24935
μ [Debye]			6.70962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55951019	Eh
Final Single Point Energy	-2109.58244427
Nuclear Repulsion	2973.88592884	Eh
Dispersion correction	-0.022934077	Eh

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