dimethenamid_CONF18_octanol

Title:	dimethenamid_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368247
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_CONF18_octanol
Cl	0.073421	3.129330	0.045612
S	3.136828	-0.327672	-1.059941
O	-3.410858	-1.637573	-1.302874
O	-2.113617	0.976690	1.486833
N	-0.478440	-0.171098	0.426397
C	-1.426468	-1.247540	0.076282
C	0.900001	-0.302058	0.131331
C	-2.284878	-0.814017	-1.121719
C	-0.732300	-2.567650	-0.202901
C	1.836583	-0.821131	1.088152
C	1.452427	0.015676	-1.075782
C	-0.950169	0.885697	1.130632
C	3.087261	-0.884388	0.564642
C	1.469493	-1.200328	2.484109
C	0.801134	0.559644	-2.297362
C	0.021019	2.009116	1.444698
C	-4.481971	-1.341994	-0.436936
H	-2.071210	-1.387079	0.946772
H	-2.588627	0.235126	-1.019971
H	-1.690334	-0.893537	-2.035590
H	-1.490528	-3.321023	-0.417758
H	-0.162804	-2.924227	0.655053
H	-0.065269	-2.517200	-1.064524
H	3.989539	-1.224074	1.051779
H	2.327394	-1.606295	3.018328
H	1.106507	-0.340155	3.052006
H	0.677832	-1.951214	2.505914
H	0.688633	-0.208212	-3.065087
H	-0.185977	0.953481	-2.067210
H	1.383667	1.371993	-2.732642
H	-0.354100	2.567294	2.298877
H	1.038823	1.687771	1.646596
H	-5.319911	-1.979227	-0.720531
H	-4.801070	-0.296828	-0.523907
H	-4.253784	-1.538021	0.616019

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	1.793061
S2	C11	1.719112
S2	C13	1.718039
O3	C17	1.408722
O3	C8	1.406731
O4	C12	1.220152
N5	C12	1.354729
N5	C6	1.476504
N5	C7	1.415738
C6	C9	1.517400
C6	H18	1.092207
C6	C8	1.536234
C7	C11	1.365010
C7	C10	1.436012
C8	H20	1.093145
C8	H19	1.096958
C9	H22	1.089751
C9	H21	1.090250
C9	H23	1.090812
C10	C14	1.492395
C10	C13	1.357299
C11	C15	1.487394
C12	C16	1.517865
C13	H24	1.080183
C14	H26	1.092778
C14	H25	1.089125
C14	H27	1.091344
C15	H30	1.090286
C15	H28	1.091632
C15	H29	1.087412
C16	H32	1.086255
C16	H31	1.087152
C17	H33	1.090246
C17	H35	1.095085
C17	H34	1.096248

Solvation input


CPCM Dielectric	-0.02463487Eh
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	-1531.81206686	Eh
Nuclear Repulsion	1593.34174910	Eh
Electronic Energy	-3125.15381596	Eh
One Electron Energy	-5269.01945223	Eh
Two Electron Energy	2143.86563627	Eh
Potential Energy	-3059.21282415	Eh
Kinetic Energy	1527.40075730	Eh
Virial Ratio	2.00288812
Dispersion correction	-0.021453323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.89534	12.26287	1.36753
y	-17.05182	16.21184	-0.83997
z	1.97743	-1.46337	0.51406
μ [Debye]			4.28347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.81206686	Eh
Final Single Point Energy	-1531.83352018
CPCM Dielectric	-0.02463487	Eh
Nuclear Repulsion	1593.3417491	Eh
Dispersion correction	-0.021453323	Eh

Report data

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