dimethenamid_CONF28_octanol

Title:	dimethenamid_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368245
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_CONF28_octanol
Cl	-0.209477	3.170569	0.331547
S	2.674822	-0.156602	-1.457375
O	-2.233973	-1.347444	-1.583093
O	-2.003865	0.930842	2.040328
N	-0.550421	-0.235377	0.758334
C	-1.486861	-1.379138	0.702424
C	0.735580	-0.314546	0.168758
C	-2.646059	-1.146854	-0.257129
C	-0.778592	-2.693536	0.417606
C	1.879803	-0.811346	0.884247
C	1.010185	0.090892	-1.107676
C	-0.915566	0.840911	1.495219
C	2.994193	-0.779056	0.109138
C	1.858784	-1.272100	2.306056
C	0.116713	0.687795	-2.137998
C	0.082124	1.976273	1.635607
C	-3.242810	-1.057564	-2.514268
H	-1.934555	-1.456984	1.695469
H	-3.445925	-1.853773	0.009554
H	-3.061444	-0.140393	-0.122317
H	-0.071089	-2.944357	1.206059
H	-0.248801	-2.705892	-0.533416
H	-1.522117	-3.491496	0.391742
H	3.995433	-1.079247	0.381756
H	1.712535	-2.351180	2.381906
H	2.798823	-1.039520	2.805659
H	1.057890	-0.799561	2.875397
H	0.567753	1.576384	-2.579672
H	-0.082009	-0.014229	-2.948515
H	-0.835055	0.982792	-1.705606
H	-0.097103	2.477515	2.583839
H	1.124770	1.677213	1.581216
H	-3.570143	-0.012077	-2.461348
H	-4.127167	-1.692312	-2.375556
H	-2.845894	-1.241891	-3.512683

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	1.792190
S2	C11	1.718883
S2	C13	1.715637
O3	C8	1.402937
O3	C17	1.403164
O4	C12	1.220502
N5	C12	1.354521
N5	C6	1.479268
N5	C7	1.416921
C6	C9	1.520003
C6	H18	1.092075
C6	C8	1.522642
C7	C11	1.367140
C7	C10	1.438048
C8	H20	1.097125
C8	H19	1.100291
C9	H23	1.090981
C9	H22	1.088703
C9	H21	1.088637
C10	C14	1.494750
C10	C13	1.357830
C11	C15	1.488674
C12	C16	1.517940
C13	H24	1.080239
C14	H25	1.091584
C14	H26	1.089665
C14	H27	1.090355
C15	H28	1.090002
C15	H29	1.090535
C15	H30	1.086208
C16	H32	1.086051
C16	H31	1.087433
C17	H35	1.090115
C17	H33	1.096809
C17	H34	1.097376

Solvation input


CPCM Dielectric	-0.02307079Eh
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	-1531.81200550	Eh
Nuclear Repulsion	1608.31782332	Eh
Electronic Energy	-3140.12982882	Eh
One Electron Energy	-5299.69652214	Eh
Two Electron Energy	2159.56669332	Eh
Potential Energy	-3059.21712634	Eh
Kinetic Energy	1527.40512084	Eh
Virial Ratio	2.00288521
Dispersion correction	-0.021648259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.08318	9.88460	0.80142
y	-18.21911	16.99743	-1.22168
z	-0.87197	0.82218	-0.04978
μ [Debye]			3.71593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.8120055	Eh
Final Single Point Energy	-1531.83365376
CPCM Dielectric	-0.02307079	Eh
Nuclear Repulsion	1608.31782332	Eh
Dispersion correction	-0.021648259	Eh

Report data

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