dimethenamid_CONF118_gas

Title:	dimethenamid_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/265653
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18ClNO2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

35
dimethenamid_CONF118_gas
Cl	-0.156711	3.560003	1.808358
S	3.003759	-0.540334	-1.497460
O	-3.315968	-1.878556	-1.023016
O	-1.890226	1.322544	1.258023
N	-0.408071	-0.144118	0.373707
C	-1.439473	-1.188066	0.256175
C	0.915181	-0.385880	-0.060459
C	-2.238314	-0.988261	-1.029270
C	-0.855318	-2.588112	0.337905
C	1.939198	-0.904178	0.801210
C	1.347843	-0.130170	-1.333886
C	-0.767412	1.068597	0.902733
C	3.117260	-1.036500	0.137927
C	1.741866	-1.234076	2.246761
C	0.592275	0.453136	-2.478571
C	0.372733	2.081447	1.000670
C	-4.137440	-1.748642	-2.146070
H	-2.124516	-1.044394	1.093619
H	-2.588676	0.052093	-1.086059
H	-1.589979	-1.167625	-1.901976
H	-0.350601	-2.757135	1.287816
H	-0.148388	-2.791521	-0.467575
H	-1.663086	-3.313530	0.263593
H	4.054375	-1.396740	0.533205
H	1.583642	-2.303148	2.396642
H	2.610884	-0.949027	2.838866
H	0.874376	-0.720686	2.661011
H	-0.335022	0.907922	-2.134596
H	1.170397	1.224981	-2.986875
H	0.333257	-0.302411	-3.222009
H	1.219120	1.671591	1.551481
H	0.738037	2.342843	0.007273
H	-4.578804	-0.746881	-2.223287
H	-4.946488	-2.472346	-2.055718
H	-3.598357	-1.949892	-3.081371

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	1.766012
S2	C11	1.713782
S2	C13	1.712762
O3	C8	1.397856
O3	C17	1.397478
O4	C12	1.204754
N5	C6	1.472220
N5	C7	1.413487
N5	C12	1.371011
C6	C8	1.526577
C6	C9	1.519225
C6	H18	1.091439
C7	C10	1.435171
C7	C11	1.369014
C8	H20	1.101874
C8	H19	1.099234
C9	H22	1.090836
C9	H21	1.088870
C9	H23	1.088229
C10	C14	1.495791
C10	C13	1.358412
C11	C15	1.490447
C12	C16	1.528197
C13	H24	1.078982
C14	H25	1.091061
C14	H27	1.089822
C14	H26	1.089511
C15	H30	1.091165
C15	H29	1.090111
C15	H28	1.088590
C16	H32	1.090235
C16	H31	1.089837
C17	H35	1.098135
C17	H33	1.097401
C17	H34	1.089252

Total SCF energy

	Value	Units
Total Energy	-1531.79108192	Eh
Nuclear Repulsion	1558.72726566	Eh
Electronic Energy	-3090.51834758	Eh
One Electron Energy	-5199.65256519	Eh
Two Electron Energy	2109.13421761	Eh
Potential Energy	-3059.25143372	Eh
Kinetic Energy	1527.46035180	Eh
Virial Ratio	2.00283525
Dispersion correction	-0.019792155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.68374	9.78908	1.10534
y	-19.67678	18.58494	-1.09185
z	-8.62068	7.56190	-1.05879
μ [Debye]			4.77894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79108192	Eh
Nuclear Repulsion	1558.72726566	Eh
Dispersion correction	-0.019792155	Eh

Report data

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