dimethenamid_CONF86_octanol

Title:	dimethenamid_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368238
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_CONF86_octanol
Cl	-0.426964	3.484763	1.744609
S	2.888117	-0.457679	-1.581483
O	-2.351971	-1.356884	-1.642013
O	-1.850871	0.985695	1.706934
N	-0.451285	-0.279586	0.456653
C	-1.355817	-1.449181	0.546934
C	0.863248	-0.414691	-0.055699
C	-2.629149	-1.263047	-0.269021
C	-0.657798	-2.746940	0.170879
C	1.963361	-0.815861	0.777371
C	1.208115	-0.170180	-1.354311
C	-0.814426	0.868748	1.082962
C	3.117438	-0.885298	0.067054
C	1.844050	-1.068215	2.243887
C	0.362226	0.317579	-2.476745
C	0.165236	2.025877	0.920529
C	-3.488316	-1.139227	-2.436877
H	-1.676436	-1.530925	1.589179
H	-3.334598	-2.048448	0.040444
H	-3.107485	-0.305172	-0.034347
H	-0.275495	-2.748794	-0.848769
H	-1.378323	-3.561734	0.255029
H	0.165926	-2.981456	0.842888
H	4.098854	-1.157493	0.426666
H	2.803573	-1.357738	2.671664
H	1.503151	-0.175838	2.775541
H	1.128672	-1.861987	2.468765
H	0.245114	-0.437758	-3.256854
H	-0.630645	0.585261	-2.121938
H	0.799300	1.202414	-2.943046
H	1.142995	1.784378	1.335372
H	0.302216	2.268200	-0.133120
H	-3.187007	-1.202604	-3.482631
H	-3.930371	-0.149955	-2.266043
H	-4.267886	-1.890307	-2.258253

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	1.777120
S2	C13	1.718465
S2	C11	1.719497
O3	C8	1.403830
O3	C17	1.403732
O4	C12	1.215416
N5	C12	1.357500
N5	C6	1.481311
N5	C7	1.417306
C6	C9	1.520798
C6	H18	1.093505
C6	C8	1.523746
C7	C11	1.365691
C7	C10	1.437077
C8	H19	1.100128
C8	H20	1.096085
C9	H21	1.088963
C9	H22	1.090929
C9	H23	1.088630
C10	C13	1.356932
C10	C14	1.492845
C11	C15	1.487715
C12	C16	1.524818
C13	H24	1.080087
C14	H25	1.089725
C14	H27	1.091975
C14	H26	1.093254
C15	H28	1.092163
C15	H30	1.091514
C15	H29	1.087812
C16	H31	1.089233
C16	H32	1.089798
C17	H33	1.090140
C17	H34	1.096930
C17	H35	1.097159

Solvation input


CPCM Dielectric	-0.02558092Eh
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	-1531.81340671	Eh
Nuclear Repulsion	1578.79113408	Eh
Electronic Energy	-3110.60454079	Eh
One Electron Energy	-5240.30560089	Eh
Two Electron Energy	2129.70106010	Eh
Potential Energy	-3059.20279107	Eh
Kinetic Energy	1527.38938436	Eh
Virial Ratio	2.00289646
Dispersion correction	-0.020455367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.64577	9.49296	0.84719
y	-19.41168	17.92938	-1.48231
z	-7.16329	6.14778	-1.01551
μ [Debye]			5.04931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.81340671	Eh
Final Single Point Energy	-1531.83386208
CPCM Dielectric	-0.02558092	Eh
Nuclear Repulsion	1578.79113408	Eh
Dispersion correction	-0.020455367	Eh

Report data

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