fenhexamid_CONF17_water

Title:	fenhexamid_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437608
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_CONF17_water
Cl	1.019634	-1.240939	-1.222269
Cl	4.039440	-0.499046	-1.416743
O	-1.062470	1.255027	-0.804286
O	4.938879	1.355534	0.753374
N	-0.462198	0.081230	1.010542
C	-2.827213	0.101652	0.400840
C	-3.733009	0.622068	-0.726198
C	-2.891367	-1.439997	0.427100
C	-5.162235	0.095286	-0.630319
C	-4.319097	-1.968461	0.522042
C	-5.195613	-1.426856	-0.599007
C	-3.257317	0.699944	1.748360
C	-1.386945	0.537834	0.130856
C	0.904312	0.399160	0.912504
C	1.700998	-0.147717	-0.089719
C	1.498016	1.245496	1.839543
C	3.054212	0.167005	-0.167151
C	2.843944	1.545354	1.782644
C	3.639747	1.017816	0.771990
H	-3.320187	0.313008	-1.690868
H	-3.741155	1.714777	-0.724079
H	-2.307416	-1.836800	1.261126
H	-2.428800	-1.826694	-0.487676
H	-5.733272	0.467833	-1.483844
H	-5.658615	0.491860	0.260051
H	-4.751999	-1.701124	1.490524
H	-4.294918	-3.060150	0.490882
H	-6.222045	-1.782435	-0.482251
H	-4.837708	-1.817044	-1.557910
H	-2.695039	0.284865	2.586270
H	-3.119948	1.782753	1.757424
H	-4.309386	0.505548	1.950041
H	-0.761263	-0.433260	1.825840
H	0.888397	1.673513	2.624031
H	3.290024	2.202996	2.516816
H	5.416319	0.916320	0.037470

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	1.715244
Cl2	C17	1.725044
O3	C13	1.222350
O4	H36	0.966114
O4	C19	1.342440
N5	C13	1.355541
N5	C14	1.406428
N5	H33	1.009381
C6	C8	1.543207
C6	C12	1.535823
C6	C7	1.536722
C6	C13	1.528894
C7	H20	1.093859
C7	H21	1.092741
C7	C9	1.526230
C8	H23	1.095590
C8	C10	1.525353
C8	H22	1.092726
C9	C11	1.522830
C9	H25	1.093811
C9	H24	1.092419
C10	H27	1.092401
C10	H26	1.093998
C10	C11	1.522619
C11	H28	1.092534
C11	H29	1.095371
C12	H30	1.091119
C12	H31	1.091525
C12	H32	1.088721
C14	C15	1.392205
C14	C16	1.388586
C15	C17	1.391486
C16	C18	1.380099
C16	H34	1.081783
C17	C19	1.395964
C18	H35	1.081891
C18	C19	1.390331

Solvation input


CPCM Dielectric	-0.03629671Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1669.47085622	Eh
Nuclear Repulsion	1739.18932049	Eh
Electronic Energy	-3408.66017671	Eh
One Electron Energy	-5747.43248940	Eh
Two Electron Energy	2338.77231270	Eh
Potential Energy	-3334.27142446	Eh
Kinetic Energy	1664.80056824	Eh
Virial Ratio	2.00280531
Dispersion correction	-0.018465253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.92756	48.51888	-0.40869
y	0.55479	-1.47771	-0.92291
z	13.00711	-10.74196	2.26514
μ [Debye]			6.30328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.47085622	Eh
Final Single Point Energy	-1669.48932147
CPCM Dielectric	-0.03629671	Eh
Nuclear Repulsion	1739.18932049	Eh
Dispersion correction	-0.018465253	Eh

Report data

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