dimethenamid_CONF30_octanol

Title:	dimethenamid_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368244
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_CONF30_octanol
Cl	0.924238	2.062526	2.542834
S	2.169157	0.103257	-1.980941
O	-1.848175	-1.440786	-1.841953
O	-2.276150	1.466567	1.594806
N	-0.861810	0.096818	0.483934
C	-1.876340	-0.980572	0.507216
C	0.366756	-0.068549	-0.201755
C	-1.639914	-2.011883	-0.578334
C	-1.957688	-1.669741	1.864705
C	1.492311	-0.786333	0.324836
C	0.579998	0.463849	-1.443615
C	-1.189376	1.271161	1.075090
C	2.533834	-0.768196	-0.548083
C	1.526517	-1.480391	1.645735
C	-0.324948	1.322251	-2.253727
C	-0.137335	2.365332	1.128839
C	-1.446134	-2.280890	-2.892326
H	-2.840795	-0.508737	0.304712
H	-0.631928	-2.442734	-0.494890
H	-2.343269	-2.839097	-0.406631
H	-1.106952	-2.327466	2.039395
H	-2.862054	-2.277211	1.915414
H	-2.003136	-0.952311	2.682066
H	3.504917	-1.223747	-0.421178
H	2.553548	-1.632480	1.976104
H	1.008922	-0.909447	2.415653
H	1.054376	-2.462933	1.592990
H	-1.355151	1.232197	-1.916283
H	-0.042137	2.375151	-2.178570
H	-0.297679	1.055714	-3.310693
H	0.500101	2.438806	0.253902
H	-0.635575	3.317792	1.290341
H	-2.008918	-3.222588	-2.909524
H	-0.378922	-2.528580	-2.839294
H	-1.629790	-1.758852	-3.831475

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	1.793881
S2	C11	1.715859
S2	C13	1.716246
O3	C8	1.402233
O3	C17	1.403814
O4	C12	1.220396
N5	C12	1.354934
N5	C6	1.480062
N5	C7	1.416647
C6	H18	1.092616
C6	C9	1.524581
C6	C8	1.515889
C7	C11	1.367895
C7	C10	1.435056
C8	H19	1.099378
C8	H20	1.099306
C9	H21	1.089436
C9	H22	1.090628
C9	H23	1.088508
C10	C13	1.359076
C10	C14	1.492535
C11	C15	1.487300
C12	C16	1.518845
C13	H24	1.080108
C14	H27	1.091370
C14	H25	1.089526
C14	H26	1.089337
C15	H29	1.092808
C15	H30	1.090396
C15	H28	1.087794
C16	H31	1.085006
C16	H32	1.086971
C17	H35	1.090071
C17	H33	1.097186
C17	H34	1.096861

Solvation input


CPCM Dielectric	-0.02394841Eh
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	-1531.81221404	Eh
Nuclear Repulsion	1621.48397592	Eh
Electronic Energy	-3153.29618996	Eh
One Electron Energy	-5325.74394821	Eh
Two Electron Energy	2172.44775825	Eh
Potential Energy	-3059.21967291	Eh
Kinetic Energy	1527.40745888	Eh
Virial Ratio	2.00288381
Dispersion correction	-0.022309173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.71859	10.62540	0.90681
y	-16.97450	15.54595	-1.42855
z	-7.47191	6.05677	-1.41514
μ [Debye]			5.60676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.81221404	Eh
Final Single Point Energy	-1531.83452321
CPCM Dielectric	-0.02394841	Eh
Nuclear Repulsion	1621.48397592	Eh
Dispersion correction	-0.022309173	Eh

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