dimethenamid_CONF37_gas

Title:	dimethenamid_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368268
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18ClNO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
dimethenamid_CONF37_gas
Cl	0.886234	2.317954	2.335675
S	2.487510	-0.117595	-1.777105
O	-2.281623	-1.492491	-1.659000
O	-2.234576	1.182266	1.560905
N	-0.687373	-0.086041	0.504678
C	-1.565806	-1.266785	0.618444
C	0.591490	-0.186262	-0.092064
C	-2.730793	-1.217349	-0.362159
C	-0.802676	-2.576545	0.494888
C	1.761476	-0.597948	0.629873
C	0.830114	0.111636	-1.406428
C	-1.146770	1.084224	1.034841
C	2.853477	-0.609078	-0.178055
C	1.790951	-0.968919	2.079445
C	-0.113256	0.605114	-2.448169
C	-0.238776	2.301950	0.947749
C	-3.291279	-1.382943	-2.617622
H	-2.012706	-1.223446	1.614438
H	-3.472809	-1.965377	-0.040029
H	-3.229110	-0.241223	-0.309488
H	-1.509169	-3.401694	0.590513
H	-0.067090	-2.690349	1.288104
H	-0.298173	-2.682268	-0.462975
H	3.864700	-0.870726	0.092222
H	2.598711	-0.454681	2.598256
H	0.864672	-0.699915	2.583012
H	1.944306	-2.040967	2.212005
H	-0.375621	-0.182104	-3.154285
H	-1.038971	0.954169	-1.996867
H	0.319585	1.430893	-3.013181
H	0.358955	2.346990	0.041375
H	-0.862070	3.189193	1.022922
H	-2.857197	-1.605020	-3.592024
H	-3.723002	-0.374014	-2.653966
H	-4.112952	-2.089168	-2.439931

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	C16	1.786685
S2	C11	1.713741
S2	C13	1.712439
O3	C17	1.396554
O3	C8	1.399733
O4	C12	1.212303
N5	C12	1.364419
N5	C6	1.476057
N5	C7	1.414792
C6	H18	1.092521
C6	C9	1.520889
C6	C8	1.523555
C7	C11	1.368663
C7	C10	1.435112
C8	H20	1.097231
C8	H19	1.101772
C9	H21	1.090480
C9	H22	1.087764
C9	H23	1.087751
C10	C13	1.358432
C10	C14	1.496579
C11	C15	1.489527
C12	C16	1.521478
C13	H24	1.078926
C14	H25	1.089074
C14	H27	1.091044
C14	H26	1.088088
C15	H28	1.089563
C15	H30	1.090184
C15	H29	1.087410
C16	H31	1.086658
C16	H32	1.086898
C17	H33	1.089589
C17	H35	1.097941
C17	H34	1.098018

Total SCF energy

	Value	Units
Total Energy	-1531.79147691	Eh
Nuclear Repulsion	1609.15209654	Eh
Electronic Energy	-3140.94357346	Eh
One Electron Energy	-5301.02978526	Eh
Two Electron Energy	2160.08621181	Eh
Potential Energy	-3059.25186392	Eh
Kinetic Energy	1527.46038701	Eh
Virial Ratio	2.00283548
Dispersion correction	-0.021687972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.58026	13.66604	0.08578
y	-15.10571	14.49380	-0.61192
z	-8.92201	7.93950	-0.98251
μ [Debye]			2.95015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79147691	Eh
Final Single Point Energy	-1531.81316489
Nuclear Repulsion	1609.15209654	Eh
Dispersion correction	-0.021687972	Eh

Report data

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