oxpoconazole_CONF59_octanol

Title:	oxpoconazole_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211987
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF59_octanol
Cl	-5.318774	-0.718511	-0.216029
O	3.150168	1.327249	0.952933
O	2.589888	-2.433909	-1.362994
N	2.525380	-0.425088	-0.316906
N	0.700043	-1.909601	-0.212416
N	-0.902213	-3.032240	0.793894
C	2.015881	0.529985	0.715874
C	3.844596	0.017766	-0.826395
C	3.864099	1.433289	-0.253538
C	0.865722	1.368120	0.153369
C	1.665001	-0.128917	2.041089
C	4.977728	-0.812974	-0.228282
C	3.922251	0.062421	-2.345221
C	0.411591	2.507087	1.056102
C	2.024986	-1.610457	-0.675507
C	-0.818210	3.222344	0.485247
C	-1.983545	2.289822	0.299755
C	-0.479655	-1.510624	-0.795610
C	0.384025	-2.847810	0.718282
C	-2.378328	1.867890	-0.966175
C	-2.656716	1.769112	1.403084
C	-1.452371	-2.208687	-0.149822
C	-3.406422	0.951386	-1.136827
C	-3.684358	0.851321	1.255412
C	-4.049185	0.448042	-0.019385
H	4.873905	1.782768	-0.038331
H	3.396447	2.149972	-0.940535
H	0.018319	0.705992	-0.016376
H	1.141404	1.766756	-0.828234
H	1.702497	0.617134	2.834628
H	2.379196	-0.911841	2.296926
H	0.661729	-0.548374	2.047884
H	4.962123	-0.782240	0.862232
H	5.939100	-0.416468	-0.558655
H	4.926777	-1.854015	-0.541595
H	3.040555	0.539826	-2.775288
H	4.792328	0.652860	-2.638753
H	4.032449	-0.923952	-2.789413
H	0.164835	2.129879	2.052070
H	1.213426	3.236181	1.190588
H	-0.561594	3.684361	-0.471334
H	-1.095362	4.036890	1.158980
H	-0.516769	-0.806424	-1.609374
H	1.136152	-3.336740	1.318186
H	-1.871274	2.253358	-1.842853
H	-2.375423	2.078449	2.403091
H	-2.516837	-2.164346	-0.317440
H	-3.694495	0.633555	-2.130069
H	-4.192522	0.456499	2.125062

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	C25	1.735330
O2	C7	1.406568
O2	C9	1.405886
O3	C15	1.212364
N4	C7	1.496124
N4	C8	1.481901
N4	C15	1.335698
N5	C15	1.435066
N5	C18	1.375131
N5	C19	1.358787
N6	C22	1.368033
N6	C19	1.301591
C7	C10	1.530277
C7	C11	1.521007
C8	C9	1.527171
C8	C12	1.527042
C8	C13	1.521465
C9	H27	1.097405
C9	H26	1.090027
C10	C14	1.522632
C10	H29	1.094740
C10	H28	1.088723
C11	H31	1.090182
C11	H30	1.089818
C11	H32	1.087449
C12	H34	1.091146
C12	H33	1.091059
C12	H35	1.088360
C13	H37	1.091702
C13	H36	1.090991
C13	H38	1.087374
C14	C16	1.532931
C14	H39	1.093218
C14	H40	1.092064
C16	C17	1.503998
C16	H41	1.092867
C16	H42	1.092801
C17	C21	1.393425
C17	C20	1.391567
C18	C22	1.360335
C18	H43	1.076795
C19	H44	1.079181
C20	C23	1.387832
C20	H45	1.083630
C21	C24	1.385711
C21	H46	1.083895
C22	H47	1.078494
C23	C25	1.383899
C23	H48	1.081911
C24	C25	1.385944
C24	H49	1.081853

Solvation input


CPCM Dielectric	-0.03223178Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1513.52065549	Eh
Nuclear Repulsion	2495.76871816	Eh
Electronic Energy	-4009.28937364	Eh
One Electron Energy	-7028.41354326	Eh
Two Electron Energy	3019.12416962	Eh
Potential Energy	-3021.68482832	Eh
Kinetic Energy	1508.16417284	Eh
Virial Ratio	2.00355166
Dispersion correction	-0.032108856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.06489	-31.21333	1.85156
y	15.25237	-12.07670	3.17567
z	1.08237	-1.25125	-0.16887
μ [Debye]			9.35357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52065549	Eh
Final Single Point Energy	-1513.55276434
CPCM Dielectric	-0.03223178	Eh
Nuclear Repulsion	2495.76871816	Eh
Dispersion correction	-0.032108856	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License