oxpoconazole_CONF42_octanol

Title:	oxpoconazole_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212005
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_CONF42_octanol
Cl	-5.215351	-0.531854	0.541770
O	3.291106	1.656978	0.385289
O	0.227333	-0.818010	1.638527
N	1.972274	-0.162538	0.334380
N	0.724416	-2.078689	-0.177163
N	-0.003302	-3.197111	-1.928598
C	2.136113	1.157447	1.010446
C	3.212899	-0.527329	-0.407228
C	4.137339	0.559879	0.153769
C	0.973891	2.100426	0.720887
C	2.370331	1.035720	2.516225
C	3.753180	-1.905915	-0.053879
C	3.101339	-0.362523	-1.919889
C	0.709957	2.385680	-0.751019
C	0.960462	-0.968577	0.686832
C	-0.636856	3.080231	-0.974848
C	-1.804351	2.206098	-0.607383
C	0.551145	-3.377510	0.236458
C	0.351721	-2.027888	-1.485582
C	-2.588505	2.469930	0.510764
C	-2.105055	1.075337	-1.364964
C	0.128303	-4.051413	-0.865840
C	-3.639158	1.637437	0.871434
C	-3.145776	0.228662	-1.020548
C	-3.906476	0.519059	0.101350
H	4.628374	0.222766	1.075307
H	4.914050	0.849801	-0.553302
H	1.177119	3.039614	1.244537
H	0.080944	1.687549	1.193010
H	3.120396	0.283471	2.763222
H	1.459521	0.784255	3.051714
H	2.722610	1.997265	2.892187
H	3.216061	-2.714063	-0.547830
H	3.738270	-2.085825	1.022077
H	4.792328	-1.971524	-0.382237
H	2.493635	-1.136503	-2.382754
H	2.694463	0.609281	-2.198738
H	4.095553	-0.442592	-2.362023
H	1.502676	3.012938	-1.162757
H	0.723100	1.457765	-1.328532
H	-0.712458	3.368925	-2.026258
H	-0.674099	4.007766	-0.397814
H	0.765633	-3.697782	1.242040
H	0.327637	-1.104847	-2.042545
H	-2.380448	3.341792	1.119365
H	-1.522029	0.847697	-2.250042
H	-0.086117	-5.104987	-0.952781
H	-4.236964	1.862452	1.744444
H	-3.360922	-0.643487	-1.623249

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	1.735379
O2	C7	1.405120
O2	C9	1.404756
O3	C15	1.210732
N4	C7	1.492069
N4	C8	1.490706
N4	C15	1.340778
N5	C15	1.426378
N5	C18	1.374060
N5	C19	1.361412
N6	C22	1.369893
N6	C19	1.299764
C7	C11	1.528740
C7	C10	1.524406
C8	C9	1.533404
C8	C13	1.525697
C8	C12	1.522254
C9	H26	1.097266
C9	H27	1.089626
C10	C14	1.522346
C10	H28	1.094342
C10	H29	1.091202
C11	H32	1.090879
C11	H30	1.090634
C11	H31	1.086075
C12	H35	1.091766
C12	H34	1.090996
C12	H33	1.088847
C13	H38	1.091034
C13	H37	1.089820
C13	H36	1.087471
C14	C16	1.531798
C14	H40	1.093033
C14	H39	1.091505
C16	C17	1.504056
C16	H42	1.093013
C16	H41	1.092942
C17	C21	1.393905
C17	C20	1.390956
C18	C22	1.359412
C18	H43	1.076928
C19	H44	1.078329
C20	C23	1.388164
C20	H45	1.083433
C21	C24	1.385129
C21	H46	1.084021
C22	H47	1.078681
C23	C25	1.383928
C23	H48	1.081735
C24	C25	1.386236
C24	H49	1.081749

Solvation input


CPCM Dielectric	-0.03073789Eh
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	-1513.52048772	Eh
Nuclear Repulsion	2505.41634154	Eh
Electronic Energy	-4018.93682926	Eh
One Electron Energy	-7048.52033954	Eh
Two Electron Energy	3029.58351028	Eh
Potential Energy	-3021.68210713	Eh
Kinetic Energy	1508.16161941	Eh
Virial Ratio	2.00355325
Dispersion correction	-0.031474225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.09851	-32.09064	3.00787
y	9.24206	-8.06875	1.17331
z	-2.93226	3.00052	0.06826
μ [Debye]			8.20832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52048772	Eh
Final Single Point Energy	-1513.55196194
CPCM Dielectric	-0.03073789	Eh
Nuclear Repulsion	2505.41634154	Eh
Dispersion correction	-0.031474225	Eh

Report data

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