dimethenamid_CONF7_water

Title:	dimethenamid_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368215
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_CONF7_water
Cl	0.189333	3.148193	0.103715
S	3.079293	-0.305752	-1.098729
O	-3.362141	-1.702781	-1.346688
O	-2.171658	1.067355	1.371883
N	-0.507642	-0.149978	0.441778
C	-1.447127	-1.236642	0.107219
C	0.868531	-0.283186	0.136659
C	-2.230933	-0.880841	-1.164672
C	-0.748724	-2.576442	-0.033988
C	1.820348	-0.813625	1.070628
C	1.398447	0.043303	-1.079635
C	-0.987628	0.932511	1.093557
C	3.061083	-0.874232	0.520359
C	1.493128	-1.230024	2.469559
C	0.724490	0.595881	-2.285614
C	0.001845	2.015020	1.479224
C	-4.470494	-1.323529	-0.558595
H	-2.141427	-1.310684	0.946730
H	-2.523259	0.176282	-1.153574
H	-1.590288	-1.033267	-2.036734
H	-0.211321	-2.855749	0.871877
H	-0.052102	-2.595278	-0.872981
H	-1.500139	-3.345379	-0.211094
H	3.971862	-1.219789	0.986916
H	0.473505	-0.962981	2.744740
H	1.591610	-2.308548	2.597908
H	2.161153	-0.756236	3.188760
H	0.550132	-0.180489	-3.032386
H	-0.236619	1.034323	-2.027363
H	1.324336	1.374327	-2.756452
H	-0.404904	2.578304	2.314868
H	0.988311	1.645506	1.743701
H	-4.286336	-1.419173	0.515901
H	-5.298999	-1.982483	-0.816221
H	-4.775625	-0.290741	-0.759843

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	1.791998
S2	C11	1.716813
S2	C13	1.716085
O3	C17	1.411867
O3	C8	1.410087
O4	C12	1.223755
N5	C12	1.351660
N5	C6	1.474924
N5	C7	1.415872
C6	C9	1.517488
C6	H18	1.091931
C6	C8	1.535791
C7	C11	1.366301
C7	C10	1.435137
C8	H20	1.092773
C8	H19	1.096853
C9	H21	1.089682
C9	H23	1.089612
C9	H22	1.090663
C10	C14	1.495817
C10	C13	1.358636
C11	C15	1.487933
C12	C16	1.516450
C13	H24	1.080094
C14	H26	1.090590
C14	H25	1.089343
C14	H27	1.089946
C15	H30	1.089716
C15	H28	1.091247
C15	H29	1.087500
C16	H32	1.086096
C16	H31	1.086754
C17	H34	1.089501
C17	H33	1.094351
C17	H35	1.095562

Solvation input


CPCM Dielectric	-0.02991792Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.80349892	Eh
Nuclear Repulsion	1594.39150776	Eh
Electronic Energy	-3126.19500668	Eh
One Electron Energy	-5271.17513268	Eh
Two Electron Energy	2144.98012600	Eh
Potential Energy	-3059.20931046	Eh
Kinetic Energy	1527.40581154	Eh
Virial Ratio	2.00287919
Dispersion correction	-0.021478712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.17060	12.62201	1.45141
y	-17.31758	16.38760	-0.92998
z	2.09266	-1.48637	0.60629
μ [Debye]			4.64464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.80349892	Eh
Final Single Point Energy	-1531.82497763
CPCM Dielectric	-0.02991792	Eh
Nuclear Repulsion	1594.39150776	Eh
Dispersion correction	-0.021478712	Eh

Report data

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