dimethenamid_CONF33_gas

Title:	dimethenamid_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368271
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_CONF33_gas
Cl	0.529510	3.328681	0.343528
S	3.245714	-0.267840	-0.901339
O	-2.923276	-2.685055	-0.172464
O	-2.197980	1.389951	0.807814
N	-0.537197	0.053140	0.046487
C	-1.453623	-0.899854	-0.602497
C	0.849454	-0.202466	-0.073376
C	-2.521963	-1.444623	0.348384
C	-2.059680	-0.351686	-1.886689
C	1.547113	-1.064442	0.836207
C	1.634069	0.299240	-1.073079
C	-1.017760	1.129035	0.726577
C	2.856760	-1.177842	0.499495
C	0.897982	-1.732570	2.003232
C	1.263348	1.189553	-2.207682
C	0.005644	2.011637	1.428284
C	-4.014760	-3.234326	0.504331
H	-0.821366	-1.752871	-0.859684
H	-2.105267	-1.560934	1.360358
H	-3.370463	-0.756377	0.424297
H	-2.639086	0.550869	-1.698620
H	-2.721545	-1.097902	-2.325250
H	-1.288598	-0.125038	-2.622224
H	3.617085	-1.751679	1.005947
H	1.624450	-2.296666	2.586462
H	0.426772	-1.010154	2.673657
H	0.119681	-2.428839	1.684980
H	1.311183	0.656442	-3.158524
H	0.252481	1.569356	-2.083449
H	1.928190	2.050025	-2.273815
H	-0.482581	2.471476	2.283907
H	0.897392	1.481461	1.754681
H	-4.268544	-4.177400	0.021473
H	-4.896635	-2.581920	0.471529
H	-3.791800	-3.438596	1.559845

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	1.784863
S2	C13	1.715146
S2	C11	1.717112
O3	C8	1.403925
O3	C17	1.396813
O4	C12	1.211444
N5	C12	1.360519
N5	C6	1.472825
N5	C7	1.415098
C6	C9	1.522151
C6	C8	1.530457
C6	H18	1.092489
C7	C11	1.366285
C7	C10	1.434250
C8	H19	1.100570
C8	H20	1.095170
C9	H22	1.089605
C9	H21	1.088892
C9	H23	1.089472
C10	C13	1.356986
C10	C14	1.493222
C11	C15	1.489099
C12	C16	1.522739
C13	H24	1.078831
C14	H27	1.091708
C14	H25	1.089090
C14	H26	1.092425
C15	H28	1.091144
C15	H29	1.086985
C15	H30	1.089404
C16	H31	1.087155
C16	H32	1.087583
C17	H34	1.097458
C17	H35	1.097974
C17	H33	1.089471

Total SCF energy

	Value	Units
Total Energy	-1531.79224751	Eh
Nuclear Repulsion	1575.99051199	Eh
Electronic Energy	-3107.78275950	Eh
One Electron Energy	-5234.44084141	Eh
Two Electron Energy	2126.65808191	Eh
Potential Energy	-3059.25511045	Eh
Kinetic Energy	1527.46286294	Eh
Virial Ratio	2.00283436
Dispersion correction	-0.020394055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.68675	16.23944	0.55270
y	-18.32624	17.35981	-0.96644
z	0.27663	0.07072	0.34735
μ [Debye]			2.96436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79224751	Eh
Final Single Point Energy	-1531.81264157
Nuclear Repulsion	1575.99051199	Eh
Dispersion correction	-0.020394055	Eh

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