dimethenamid_CONF127_octanol

Title:	dimethenamid_CONF127_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368249
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_CONF127_octanol
Cl	0.273498	3.425327	2.334214
S	2.674360	-0.379302	-1.788392
O	-2.773460	-2.310017	-1.350469
O	-1.811320	1.637632	1.448488
N	-0.586645	0.120284	0.304498
C	-1.771540	-0.731536	0.092163
C	0.675672	-0.232739	-0.232879
C	-1.567175	-1.628800	-1.124887
C	-2.117535	-1.540325	1.336357
C	1.619394	-1.080123	0.438911
C	1.106889	0.229050	-1.446575
C	-0.739469	1.268282	1.011672
C	2.745501	-1.239166	-0.303716
C	1.400929	-1.693661	1.782379
C	0.413890	1.147367	-2.390943
C	0.539316	2.073747	1.211315
C	-2.688495	-3.218195	-2.418518
H	-2.604017	-0.061300	-0.136164
H	-1.297200	-1.030253	-2.005452
H	-0.747135	-2.340597	-0.951218
H	-2.194399	-0.904326	2.216910
H	-1.368951	-2.307668	1.534032
H	-3.079719	-2.036045	1.213900
H	3.624492	-1.813896	-0.051206
H	0.829542	-1.035236	2.437336
H	0.851684	-2.633574	1.709557
H	2.350131	-1.909717	2.271026
H	0.257961	0.683285	-3.365966
H	-0.561532	1.435333	-2.001788
H	0.987792	2.060736	-2.555523
H	1.340057	1.456880	1.616278
H	0.884798	2.489478	0.264944
H	-2.419533	-2.725652	-3.360932
H	-3.666923	-3.682138	-2.543124
H	-1.953396	-4.010080	-2.229858

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	1.777169
S2	C13	1.717175
S2	C11	1.715779
O3	C8	1.403591
O3	C17	1.404541
O4	C12	1.214945
N5	C12	1.356963
N5	C6	1.474673
N5	C7	1.416631
C6	C8	1.525798
C6	H18	1.092871
C6	C9	1.523769
C7	C11	1.368304
C7	C10	1.435260
C8	H19	1.098426
C8	H20	1.099673
C9	H21	1.088934
C9	H22	1.090077
C9	H23	1.089281
C10	C13	1.358273
C10	C14	1.493004
C11	C15	1.488417
C12	C16	1.524442
C13	H24	1.080139
C14	H26	1.091059
C14	H27	1.089239
C14	H25	1.090401
C15	H29	1.088951
C15	H30	1.091189
C15	H28	1.091034
C16	H32	1.089866
C16	H31	1.088901
C17	H33	1.096852
C17	H34	1.089996
C17	H35	1.096834

Solvation input


CPCM Dielectric	-0.02838711Eh
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	-1531.81289066	Eh
Nuclear Repulsion	1563.16714408	Eh
Electronic Energy	-3094.98003474	Eh
One Electron Energy	-5208.28954163	Eh
Two Electron Energy	2113.30950689	Eh
Potential Energy	-3059.21495330	Eh
Kinetic Energy	1527.40206263	Eh
Virial Ratio	2.00288780
Dispersion correction	-0.019979686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.76447	10.53156	1.76709
y	-21.93047	20.04919	-1.88128
z	-8.68824	6.94854	-1.73969
μ [Debye]			7.91163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.81289066	Eh
Final Single Point Energy	-1531.83287035
CPCM Dielectric	-0.02838711	Eh
Nuclear Repulsion	1563.16714408	Eh
Dispersion correction	-0.019979686	Eh

Report data

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