dichlofluanid_CONF34_octanol

Title:	dichlofluanid_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280182
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H11Cl2FN2O2S2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

29
dichlofluanid_CONF34_octanol
Cl	3.807217	-0.962656	0.592687
Cl	2.259455	0.359185	-1.478826
S	-0.812425	1.754440	0.451579
S	1.180435	-0.189317	1.256683
F	1.790696	-1.936377	-0.590221
O	0.379928	2.537809	0.228448
O	-1.603284	1.982262	1.643596
N	-0.272981	0.130710	0.467481
N	-1.792467	1.864997	-0.832749
C	-1.274676	-0.890850	0.403916
C	-1.214211	1.780187	-2.165359
C	-3.205360	1.521521	-0.733653
C	-1.430407	-1.590049	-0.785966
C	-2.074046	-1.182814	1.502815
C	-2.398156	-2.578903	-0.881445
C	-3.038643	-2.174192	1.400317
C	-3.203864	-2.870382	0.210423
C	2.207174	-0.747710	-0.121485
H	-1.855548	2.344655	-2.840773
H	-1.151685	0.752233	-2.525831
H	-0.227972	2.233446	-2.196784
H	-3.572850	1.641969	0.280313
H	-3.400171	0.500041	-1.064874
H	-3.762039	2.206795	-1.372371
H	-0.799067	-1.359774	-1.633636
H	-1.942627	-0.650384	2.435528
H	-2.518655	-3.122840	-1.809106
H	-3.662096	-2.404126	2.254270
H	-3.958135	-3.643012	0.135471

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	C18	1.765327
Cl2	C18	1.752234
S3	N8	1.711067
S3	N9	1.619322
S3	O7	1.448539
S3	O6	1.444008
S4	C18	1.807026
S4	N8	1.684540
F5	C18	1.343911
N8	C10	1.432138
N9	C12	1.457416
N9	C11	1.455136
C10	C14	1.389897
C10	C13	1.388867
C11	H20	1.091118
C11	H19	1.089092
C11	H21	1.085863
C12	H23	1.091366
C12	H24	1.089703
C12	H22	1.085211
C13	C15	1.386898
C13	H25	1.081740
C14	C16	1.387005
C14	H26	1.081992
C15	C17	1.387913
C15	H27	1.082101
C16	C17	1.388462
C16	H28	1.082035
C17	H29	1.082358

Solvation input


CPCM Dielectric	-0.02212558Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2426.24707041	Eh
Nuclear Repulsion	2145.42099533	Eh
Electronic Energy	-4571.66806574	Eh
One Electron Energy	-7611.93980447	Eh
Two Electron Energy	3040.27173873	Eh
Potential Energy	-4846.72916906	Eh
Kinetic Energy	2420.48209866	Eh
Virial Ratio	2.00238175
Dispersion correction	-0.018910929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.98408	32.98042	-2.00366
y	1.51241	-2.96028	-1.44786
z	-6.40123	4.64582	-1.75541
μ [Debye]			7.70649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2426.24707041	Eh
CPCM Dielectric	-0.02212558	Eh
Nuclear Repulsion	2145.42099533	Eh
Dispersion correction	-0.018910929	Eh

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