dimethenamid_CONF57_gas

Title:	dimethenamid_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368265
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_CONF57_gas
Cl	-0.180389	2.960483	-0.182874
S	2.981610	-0.471330	-1.017417
O	-2.099938	-1.379386	-1.752092
O	-2.132545	0.916642	1.751176
N	-0.566120	-0.270964	0.627402
C	-1.476692	-1.431592	0.562238
C	0.796647	-0.396356	0.268068
C	-2.596032	-1.232219	-0.451894
C	-0.735180	-2.736407	0.312693
C	1.797108	-0.776101	1.225649
C	1.287171	-0.189286	-0.989472
C	-1.022585	0.841909	1.270354
C	3.025188	-0.853519	0.653950
C	1.513372	-1.015284	2.672630
C	0.574311	0.210260	-2.232960
C	-0.082680	2.036613	1.342888
C	-3.068502	-1.166576	-2.736243
H	-1.969090	-1.498712	1.536342
H	-3.372571	-1.985839	-0.243486
H	-3.066622	-0.251324	-0.311515
H	-0.017533	-2.955456	1.101868
H	-0.206592	-2.746834	-0.637713
H	-1.459784	-3.551259	0.298294
H	3.957185	-1.111742	1.132055
H	2.413210	-1.325384	3.201662
H	1.138733	-0.117039	3.169145
H	0.760716	-1.791519	2.820431
H	0.428081	-0.643142	-2.895326
H	-0.403038	0.617553	-1.996635
H	1.134452	0.970303	-2.776718
H	-0.424133	2.686947	2.143935
H	0.961682	1.776767	1.498483
H	-3.496926	-0.157119	-2.687861
H	-3.896524	-1.884384	-2.665788
H	-2.591839	-1.290066	-3.708370

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	1.786346
S2	C11	1.717979
S2	C13	1.715061
O3	C8	1.399386
O3	C17	1.397125
O4	C12	1.211935
N5	C12	1.363904
N5	C6	1.476633
N5	C7	1.414913
C6	C8	1.523527
C6	C9	1.521399
C6	H18	1.093544
C7	C11	1.365613
C7	C10	1.435998
C8	H20	1.096958
C8	H19	1.101994
C9	H22	1.087559
C9	H23	1.090524
C9	H21	1.088943
C10	C14	1.493810
C10	C13	1.356840
C11	C15	1.487975
C12	C16	1.521841
C13	H24	1.078834
C14	H25	1.088919
C14	H27	1.091273
C14	H26	1.092578
C15	H30	1.089539
C15	H28	1.090141
C15	H29	1.084872
C16	H32	1.087392
C16	H31	1.086831
C17	H33	1.097675
C17	H35	1.089719
C17	H34	1.098104

Total SCF energy

	Value	Units
Total Energy	-1531.79285691	Eh
Nuclear Repulsion	1611.95316393	Eh
Electronic Energy	-3143.74602085	Eh
One Electron Energy	-5306.65911055	Eh
Two Electron Energy	2162.91308970	Eh
Potential Energy	-3059.25336699	Eh
Kinetic Energy	1527.46051007	Eh
Virial Ratio	2.00283631
Dispersion correction	-0.021637596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59302	10.07568	0.48266
y	-17.30724	16.44571	-0.86152
z	-0.19692	0.16337	-0.03356
μ [Debye]			2.51151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79285691	Eh
Final Single Point Energy	-1531.81449451
Nuclear Repulsion	1611.95316393	Eh
Dispersion correction	-0.021637596	Eh

Report data

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