dimethenamid_CONF14_gas

Title:	dimethenamid_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368281
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_CONF14_gas
Cl	-0.595077	3.471620	1.453657
S	3.018208	-0.484369	-1.488196
O	-2.504611	-0.680557	-1.677164
O	-2.040009	0.987483	1.246455
N	-0.430665	-0.353555	0.366650
C	-1.321623	-1.518706	0.318971
C	0.912188	-0.473779	-0.064597
C	-1.853056	-1.767863	-1.094261
C	-0.659736	-2.785685	0.840272
C	1.986319	-0.812466	0.829965
C	1.323585	-0.251884	-1.352636
C	-0.922246	0.843216	0.817855
C	3.176146	-0.852905	0.177187
C	1.831638	-1.053864	2.298163
C	0.535437	0.197119	-2.535533
C	0.072847	2.000316	0.738255
C	-3.811991	-0.457288	-1.211917
H	-2.156124	-1.281301	0.979087
H	-1.018142	-2.029815	-1.752071
H	-2.511852	-2.649440	-1.057249
H	-1.366696	-3.614435	0.787241
H	-0.367287	-2.680393	1.882810
H	0.220186	-3.067352	0.260006
H	4.145063	-1.076146	0.596223
H	0.954737	-0.546697	2.699757
H	1.720623	-2.115122	2.523472
H	2.701574	-0.695636	2.846729
H	0.972872	1.091442	-2.981603
H	0.502077	-0.567275	-3.313376
H	-0.490995	0.425096	-2.259028
H	1.004301	1.761697	1.251145
H	0.324663	2.207811	-0.301812
H	-4.446629	-1.341128	-1.354232
H	-4.229523	0.359279	-1.798915
H	-3.846133	-0.165984	-0.159363

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	1.767104
S2	C11	1.715859
S2	C13	1.712969
O3	C17	1.405541
O3	C8	1.395182
O4	C12	1.205780
N5	C12	1.370218
N5	C6	1.467534
N5	C7	1.415515
C6	C9	1.521540
C6	H18	1.090186
C6	C8	1.530270
C7	C11	1.370230
C7	C10	1.438300
C8	H19	1.094721
C8	H20	1.101163
C9	H22	1.087887
C9	H21	1.090611
C9	H23	1.091012
C10	C14	1.495929
C10	C13	1.357734
C11	C15	1.490646
C12	C16	1.528210
C13	H24	1.078994
C14	H25	1.089702
C14	H27	1.089055
C14	H26	1.090576
C15	H28	1.090936
C15	H29	1.091078
C15	H30	1.087194
C16	H32	1.090048
C16	H31	1.089771
C17	H34	1.088890
C17	H35	1.092654
C17	H33	1.097357

Total SCF energy

	Value	Units
Total Energy	-1531.79247415	Eh
Nuclear Repulsion	1590.33971059	Eh
Electronic Energy	-3122.13218474	Eh
One Electron Energy	-5263.17803998	Eh
Two Electron Energy	2141.04585524	Eh
Potential Energy	-3059.24639081	Eh
Kinetic Energy	1527.45391666	Eh
Virial Ratio	2.00284039
Dispersion correction	-0.020953862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.99600	7.87049	0.87449
y	-20.09765	18.63227	-1.46538
z	-2.88228	2.51514	-0.36715
μ [Debye]			4.43679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79247415	Eh
Final Single Point Energy	-1531.81342801
Nuclear Repulsion	1590.33971059	Eh
Dispersion correction	-0.020953862	Eh

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