dimethenamid_CONF25_gas

Title:	dimethenamid_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368276
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_CONF25_gas
Cl	1.119112	1.786901	2.465774
S	2.125479	0.071766	-2.023400
O	-1.103037	-2.492922	-0.800735
O	-2.246296	1.804399	1.468464
N	-0.966527	0.306464	0.355968
C	-2.143021	-0.574362	0.199300
C	0.254903	0.024758	-0.301245
C	-2.026035	-1.467967	-1.021751
C	-2.449097	-1.357316	1.469898
C	1.263856	-0.857356	0.208442
C	0.573877	0.588776	-1.505925
C	-1.167749	1.482651	1.019672
C	2.327945	-0.912610	-0.631377
C	1.153856	-1.641160	1.472256
C	-0.222026	1.556558	-2.312618
C	0.026375	2.409541	1.198534
C	-0.614444	-3.072610	-1.974988
H	-2.993637	0.084103	0.002969
H	-3.024974	-1.880625	-1.229521
H	-1.750985	-0.865095	-1.899096
H	-1.656827	-2.058824	1.719392
H	-3.371384	-1.926049	1.341342
H	-2.594928	-0.682045	2.310317
H	3.232220	-1.486363	-0.501388
H	0.553950	-2.536976	1.312956
H	2.135899	-1.952292	1.825499
H	0.683280	-1.060052	2.263408
H	-0.326319	1.230070	-3.347946
H	-1.223925	1.669341	-1.900276
H	0.238732	2.546439	-2.332702
H	0.617678	2.541472	0.296157
H	-0.350992	3.372012	1.532834
H	-1.407430	-3.541258	-2.572171
H	0.101065	-3.843540	-1.693139
H	-0.096982	-2.339216	-2.606343

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	1.785400
S2	C11	1.715386
S2	C13	1.716892
O3	C17	1.397724
O3	C8	1.396892
O4	C12	1.211693
N5	C12	1.365434
N5	C6	1.478018
N5	C7	1.415337
C6	H18	1.093467
C6	C9	1.523522
C6	C8	1.517624
C7	C10	1.433838
C7	C11	1.367887
C8	H20	1.099473
C8	H19	1.100606
C9	H21	1.087222
C9	H22	1.091145
C9	H23	1.087916
C10	C13	1.356700
C10	C14	1.491199
C11	C15	1.490241
C12	C16	1.522186
C13	H24	1.078797
C14	H25	1.089839
C14	H26	1.089033
C14	H27	1.088600
C15	H28	1.090585
C15	H30	1.092047
C15	H29	1.089288
C16	H31	1.086890
C16	H32	1.086514
C17	H33	1.097764
C17	H35	1.097380
C17	H34	1.088910

Total SCF energy

	Value	Units
Total Energy	-1531.79064930	Eh
Nuclear Repulsion	1635.44199380	Eh
Electronic Energy	-3167.23264309	Eh
One Electron Energy	-5353.50943124	Eh
Two Electron Energy	2186.27678814	Eh
Potential Energy	-3059.25831301	Eh
Kinetic Energy	1527.46766371	Eh
Virial Ratio	2.00283017
Dispersion correction	-0.022950094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.76905	12.04002	0.27097
y	-14.36236	13.79742	-0.56493
z	-8.74557	7.35281	-1.39276
μ [Debye]			3.88185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.7906493	Eh
Final Single Point Energy	-1531.81359939
Nuclear Repulsion	1635.4419938	Eh
Dispersion correction	-0.022950094	Eh

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