dichlofluanid_CONF38_octanol

Title:	dichlofluanid_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280180
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H11Cl2FN2O2S2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

29
dichlofluanid_CONF38_octanol
Cl	3.789690	-1.064581	0.537677
Cl	2.299327	0.382906	-1.487700
S	-0.804758	1.742981	0.413128
S	1.213887	-0.177122	1.244072
F	1.715716	-1.905305	-0.652885
O	0.392303	2.516949	0.183683
O	-1.619305	2.012762	1.580064
N	-0.267115	0.118925	0.496745
N	-1.759329	1.812593	-0.895947
C	-1.281931	-0.891192	0.548049
C	-3.173172	1.467205	-0.812557
C	-1.148301	1.655319	-2.207970
C	-1.537762	-1.637661	-0.594630
C	-2.003046	-1.119479	1.714423
C	-2.529490	-2.607368	-0.574690
C	-2.990514	-2.092844	1.727909
C	-3.258396	-2.833593	0.584328
C	2.196767	-0.754223	-0.156798
H	-3.567155	1.647729	0.182476
H	-3.357979	0.427162	-1.085921
H	-3.714190	2.110618	-1.505881
H	-1.794039	2.148357	-2.933012
H	-1.042168	0.608294	-2.497086
H	-0.178282	2.141378	-2.251437
H	-0.968306	-1.458365	-1.496639
H	-1.793834	-0.549774	2.610412
H	-2.729986	-3.186925	-1.466251
H	-3.552374	-2.271641	2.635184
H	-4.032260	-3.590194	0.598470

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	1.765226
Cl2	C18	1.753534
S3	N8	1.712778
S3	N9	1.621644
S3	O7	1.448450
S3	O6	1.443824
S4	C18	1.805972
S4	N8	1.685084
F5	C18	1.342573
N8	C10	1.432767
N9	C11	1.457806
N9	C12	1.455848
C10	C14	1.390162
C10	C13	1.388662
C11	H20	1.091133
C11	H21	1.089669
C11	H19	1.085312
C12	H23	1.091382
C12	H22	1.088921
C12	H24	1.085854
C13	C15	1.387175
C13	H25	1.081687
C14	C16	1.386620
C14	H26	1.082187
C15	C17	1.387734
C15	H27	1.082112
C16	C17	1.388613
C16	H28	1.082036
C17	H29	1.082363

Solvation input


CPCM Dielectric	-0.02212756Eh
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	-2426.24690775	Eh
Nuclear Repulsion	2144.34805545	Eh
Electronic Energy	-4570.59496320	Eh
One Electron Energy	-7609.80639240	Eh
Two Electron Energy	3039.21142920	Eh
Potential Energy	-4846.72729279	Eh
Kinetic Energy	2420.48038504	Eh
Virial Ratio	2.00238239
Dispersion correction	-0.018811735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.83621	32.87745	-1.95876
y	1.23251	-2.74970	-1.51719
z	-5.41292	3.78004	-1.63288
μ [Debye]			7.54230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2426.24690775	Eh
CPCM Dielectric	-0.02212756	Eh
Nuclear Repulsion	2144.34805545	Eh
Dispersion correction	-0.018811735	Eh

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