Fenhexamid_CONF1_octanol

Title:	Fenhexamid_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413058
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Fenhexamid_CONF1_octanol
Cl	-1.415635	-2.103845	-0.174669
Cl	-4.308589	-1.104320	0.214445
O	1.881151	1.876991	-0.618979
O	-4.543885	1.886487	0.348480
N	0.643530	-0.006441	-0.371148
C	3.040336	-0.241280	-0.758639
C	4.325047	0.580884	-0.585979
C	3.090479	-1.415920	0.233550
C	4.579880	1.028852	0.850542
C	3.281905	-0.963236	1.675748
C	4.560027	-0.145988	1.821265
C	2.965338	-0.777697	-2.194185
C	1.815440	0.662612	-0.557363
C	-0.645647	0.496992	-0.202172
C	-1.709845	-0.404445	-0.090869
C	-0.955148	1.856646	-0.122894
C	-3.018512	0.034034	0.089997
C	-2.253513	2.287570	0.059241
C	-3.309900	1.393197	0.170730
H	4.322280	1.440114	-1.259229
H	5.155927	-0.055260	-0.908896
H	3.940096	-2.042256	-0.057926
H	2.218588	-2.071905	0.145530
H	3.832740	1.766071	1.154198
H	5.545943	1.537345	0.900353
H	3.315672	-1.837107	2.330759
H	2.421331	-0.369326	2.002787
H	5.421881	-0.793479	1.626810
H	4.666148	0.211776	2.848387
H	3.849240	-1.380610	-2.408110
H	2.089691	-1.410062	-2.352623
H	2.932122	0.032851	-2.924368
H	0.713967	-1.011893	-0.379436
H	-0.176212	2.595155	-0.201920
H	-2.458030	3.348726	0.117474
H	-5.209566	1.190878	0.416653

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	C15	1.726714
Cl2	C17	1.725003
O3	C13	1.217715
O4	C19	1.340764
O4	H36	0.965221
N5	C13	1.362234
N5	H33	1.007950
N5	C14	1.394265
C6	C8	1.538419
C6	C12	1.534327
C6	C7	1.535007
C6	C13	1.535546
C7	C9	1.526174
C7	H21	1.095133
C7	H20	1.091581
C8	C10	1.523648
C8	H22	1.095036
C8	H23	1.094650
C9	C11	1.524121
C9	H24	1.092665
C9	H25	1.092851
C10	H27	1.095569
C10	C11	1.524029
C10	H26	1.092625
C11	H29	1.092811
C11	H28	1.095376
C12	H30	1.091124
C12	H32	1.091448
C12	H31	1.091671
C14	C15	1.399105
C14	C16	1.396687
C15	C17	1.391972
C16	H34	1.076282
C16	C18	1.380080
C17	C19	1.392390
C18	H35	1.082252
C18	C19	1.388628

Solvation input


CPCM Dielectric	-0.01898581Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1669.48120683	Eh
Nuclear Repulsion	1738.95581174	Eh
Electronic Energy	-3408.43701857	Eh
One Electron Energy	-5745.94861753	Eh
Two Electron Energy	2337.51159896	Eh
Potential Energy	-3334.26991912	Eh
Kinetic Energy	1664.78871229	Eh
Virial Ratio	2.00281867
Dispersion correction	-0.018338541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.78319	-47.65430	0.12889
y	5.42840	-6.82959	-1.40119
z	1.03105	-0.92323	0.10782
μ [Debye]			3.58705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.48120683	Eh
Final Single Point Energy	-1669.49954537
CPCM Dielectric	-0.01898581	Eh
Nuclear Repulsion	1738.95581174	Eh
Dispersion correction	-0.018338541	Eh

Report data

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