dimethenamid_CONF19_octanol

Title:	dimethenamid_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368246
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_CONF19_octanol
Cl	1.170056	1.972961	2.318564
S	2.120057	0.133715	-1.994377
O	-1.855024	-1.419360	-1.810424
O	-2.262342	1.421574	1.706134
N	-0.860665	0.091023	0.535605
C	-1.870842	-0.991545	0.547489
C	0.354027	-0.054269	-0.179285
C	-1.635662	-2.005188	-0.555280
C	-1.941018	-1.704721	1.893101
C	1.482479	-0.798047	0.305793
C	0.546713	0.502593	-1.413500
C	-1.184895	1.249307	1.159410
C	2.504637	-0.773375	-0.588133
C	1.536318	-1.520434	1.610502
C	-0.374763	1.357089	-2.209764
C	-0.158513	2.369563	1.184689
C	-1.456004	-2.248529	-2.870825
H	-2.839029	-0.521326	0.357891
H	-0.625396	-2.432544	-0.484072
H	-2.333750	-2.838231	-0.390641
H	-1.999740	-1.002325	2.722337
H	-1.078870	-2.350154	2.057153
H	-2.834662	-2.328848	1.931853
H	3.474321	-1.238852	-0.490219
H	1.078243	-2.508643	1.537791
H	2.567746	-1.664992	1.930746
H	1.015568	-0.975349	2.396594
H	-0.515654	0.968132	-3.218958
H	-1.354877	1.418818	-1.741020
H	0.010866	2.373935	-2.307066
H	0.285051	2.585058	0.216278
H	-0.645932	3.267397	1.555997
H	-0.382410	-2.471607	-2.839847
H	-1.671280	-1.730777	-3.805596
H	-1.997016	-3.203060	-2.877928

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	1.791106
S2	C11	1.717236
S2	C13	1.717043
O3	C8	1.402391
O3	C17	1.403990
O4	C12	1.220441
N5	C12	1.354946
N5	C6	1.480727
N5	C7	1.416917
C6	H18	1.092904
C6	C9	1.524538
C6	C8	1.516206
C7	C11	1.367666
C7	C10	1.435935
C8	H19	1.099246
C8	H20	1.099270
C9	H22	1.089402
C9	H23	1.090704
C9	H21	1.088320
C10	C13	1.358131
C10	C14	1.492316
C11	C15	1.487722
C12	C16	1.519563
C13	H24	1.080066
C14	H25	1.091639
C14	H26	1.089632
C14	H27	1.089146
C15	H30	1.091858
C15	H28	1.090693
C15	H29	1.088189
C16	H31	1.086741
C16	H32	1.086993
C17	H34	1.090049
C17	H35	1.097212
C17	H33	1.096963

Solvation input


CPCM Dielectric	-0.02357590Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.81180416	Eh
Nuclear Repulsion	1627.86253052	Eh
Electronic Energy	-3159.67433468	Eh
One Electron Energy	-5338.57086752	Eh
Two Electron Energy	2178.89653284	Eh
Potential Energy	-3059.21608312	Eh
Kinetic Energy	1527.40427896	Eh
Virial Ratio	2.00288563
Dispersion correction	-0.022391390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.66497	11.42253	0.75756
y	-16.69847	15.34584	-1.35262
z	-6.69522	5.35772	-1.33750
μ [Debye]			5.20442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.81180416	Eh
Final Single Point Energy	-1531.83419555
CPCM Dielectric	-0.0235759	Eh
Nuclear Repulsion	1627.86253052	Eh
Dispersion correction	-0.022391390	Eh

Report data

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