Fenvalerate_CONF2_octanol

Title:	Fenvalerate_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412623
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF2_octanol
Cl	-2.785980	-2.333779	-2.026405
O	2.371308	0.663114	1.054888
O	3.645632	0.161467	-0.711306
O	-2.450529	1.114414	-0.734577
N	1.641309	3.446104	2.678824
C	2.613769	-1.618392	0.564561
C	3.674473	-2.638710	0.130314
C	1.257069	-1.815742	-0.088129
C	4.983728	-2.401152	0.875269
C	3.175808	-4.056446	0.383746
C	2.981268	-0.195103	0.223730
C	1.107195	-1.697618	-1.468044
C	0.131156	-2.081738	0.682120
C	2.203718	1.997593	0.579910
C	-0.132435	-1.848208	-2.067839
C	-1.116331	-2.246677	0.096465
C	1.084284	2.044118	-0.432188
C	-1.236856	-2.126125	-1.277651
C	-0.171909	1.570331	-0.064609
C	1.326390	2.493262	-1.720651
C	-1.198615	1.578406	-0.996331
C	1.885723	2.793302	1.766179
C	0.293219	2.475711	-2.648965
C	-0.966187	2.026894	-2.293402
C	-2.986077	1.153433	0.524518
C	-3.765192	0.069314	0.905301
C	-2.833496	2.246821	1.369479
C	-4.381619	0.072625	2.148198
C	-3.445952	2.230534	2.614630
C	-4.217804	1.146766	3.011992
H	2.482448	-1.693905	1.648530
H	3.854772	-2.523580	-0.942853
H	5.737903	-3.126856	0.567241
H	5.400351	-1.410100	0.691417
H	4.846080	-2.508855	1.953884
H	2.925893	-4.207469	1.436910
H	3.946031	-4.783387	0.121547
H	2.290119	-4.296020	-0.205689
H	1.961188	-1.483286	-2.098221
H	0.221020	-2.168476	1.757995
H	3.129025	2.394516	0.152328
H	-0.230826	-1.748689	-3.140383
H	-1.978839	-2.465219	0.711354
H	-0.341113	1.203902	0.940983
H	2.308952	2.850417	-2.000839
H	0.470290	2.818387	-3.659847
H	-1.772649	2.019738	-3.016029
H	-3.895521	-0.765795	0.228741
H	-2.246796	3.106274	1.069805
H	-4.989707	-0.773858	2.441003
H	-3.320013	3.078963	3.275032
H	-4.692503	1.142581	3.984318

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	1.733072
O2	C11	1.341421
O2	C14	1.426368
O3	C11	1.201172
O4	C21	1.360549
O4	C25	1.368815
N5	C22	1.148394
C6	C11	1.508964
C6	H31	1.094503
C6	C7	1.534507
C6	C8	1.518416
C7	C10	1.524096
C7	H32	1.094281
C7	C9	1.524972
C8	C12	1.393047
C8	C13	1.389862
C9	H35	1.092683
C9	H33	1.091012
C9	H34	1.090670
C10	H36	1.092895
C10	H38	1.090539
C10	H37	1.091071
C12	H39	1.082758
C12	C15	1.385321
C13	H40	1.083100
C13	C16	1.387955
C14	C22	1.463389
C14	C17	1.509847
C14	H41	1.093877
C15	H42	1.081636
C15	C18	1.386139
C16	C18	1.384649
C16	H43	1.081559
C17	C20	1.385815
C17	C19	1.391980
C19	H44	1.083566
C19	C21	1.386469
C20	H45	1.082355
C20	C23	1.389071
C21	C24	1.391962
C23	H46	1.081972
C23	C24	1.383461
C24	H47	1.082877
C25	C27	1.390229
C25	C26	1.388283
C26	H48	1.082648
C26	C28	1.387367
C27	H49	1.082904
C27	C29	1.387721
C28	H50	1.082608
C28	C30	1.388076
C29	H51	1.082508
C29	C30	1.388598
C30	H52	1.082023

Solvation input


CPCM Dielectric	-0.03054588Eh
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	-1706.65644466	Eh
Nuclear Repulsion	3104.31863834	Eh
Electronic Energy	-4810.97508299	Eh
One Electron Energy	-8503.54956935	Eh
Two Electron Energy	3692.57448636	Eh
Potential Energy	-3407.19500602	Eh
Kinetic Energy	1700.53856136	Eh
Virial Ratio	2.00359762
Dispersion correction	-0.034765872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.87929	-18.43476	0.44453
y	-10.99014	10.00623	-0.98391
z	8.31508	-8.64619	-0.33111
μ [Debye]			2.87046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65644466	Eh
Final Single Point Energy	-1706.69121053
CPCM Dielectric	-0.03054588	Eh
Nuclear Repulsion	3104.31863834	Eh
Dispersion correction	-0.034765872	Eh

Report data

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