oxpoconazole_CONF20_water

Title:	oxpoconazole_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211915
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_CONF20_water
Cl	-4.199872	1.179952	-2.800460
O	1.723022	1.402475	-0.550604
O	1.898286	-1.351218	2.527906
N	1.669411	-0.639467	0.381521
N	1.732833	-2.922850	0.898308
N	2.471532	-4.864008	0.169320
C	1.805224	0.808127	0.721960
C	1.110924	-0.796861	-0.992591
C	0.771555	0.670589	-1.282947
C	0.637501	1.258637	1.614009
C	3.160039	1.162120	1.300050
C	2.146061	-1.289358	-1.997164
C	-0.162230	-1.628690	-1.057185
C	0.451098	2.774858	1.683317
C	1.763824	-1.563769	1.338602
C	-1.016045	3.164882	1.908720
C	-1.882037	2.718212	0.763982
C	0.791160	-3.854267	1.261672
C	2.728615	-3.590265	0.259990
C	-1.802002	3.355580	-0.473176
C	-2.713914	1.607540	0.874731
C	1.257663	-5.037410	0.781980
C	-2.514426	2.896525	-1.569935
C	-3.431165	1.127341	-0.212524
C	-3.319294	1.776196	-1.430150
H	0.870104	0.914721	-2.340027
H	-0.253007	0.912346	-0.973049
H	0.777438	0.861901	2.618257
H	-0.275488	0.790177	1.238474
H	3.288182	0.764581	2.303038
H	3.254286	2.246803	1.364449
H	3.968369	0.791402	0.669982
H	1.734139	-1.209552	-3.003728
H	2.410031	-2.333828	-1.846396
H	3.058700	-0.694226	-1.960656
H	0.019874	-2.700860	-1.019053
H	-0.858610	-1.360599	-0.260612
H	-0.660294	-1.427293	-2.007322
H	1.056764	3.193972	2.489499
H	0.793153	3.252953	0.763601
H	-1.078254	4.249304	2.023728
H	-1.378771	2.727474	2.841871
H	-0.111522	-3.589194	1.785915
H	3.628460	-3.099775	-0.075580
H	-1.165283	4.224301	-0.591501
H	-2.800351	1.093492	1.824393
H	0.783673	-6.003735	0.842906
H	-2.436051	3.403917	-2.521903
H	-4.063655	0.256657	-0.105141

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	1.734553
O2	C7	1.406921
O2	C9	1.406155
O3	C15	1.215608
N4	C7	1.493276
N4	C8	1.491598
N4	C15	1.333886
N5	C15	1.428958
N5	C18	1.373433
N5	C19	1.358114
N6	C22	1.370729
N6	C19	1.302587
C7	C10	1.536974
C7	C11	1.514933
C8	C9	1.533912
C8	C12	1.524214
C8	C13	1.522180
C9	H27	1.097365
C9	H26	1.089372
C10	C14	1.529208
C10	H29	1.092717
C10	H28	1.088805
C11	H31	1.090673
C11	H32	1.089869
C11	H30	1.086482
C12	H33	1.090514
C12	H35	1.090149
C12	H34	1.087809
C13	H38	1.091508
C13	H37	1.091488
C13	H36	1.088193
C14	C16	1.534742
C14	H39	1.091979
C14	H40	1.091537
C16	C17	1.503290
C16	H42	1.092551
C16	H41	1.092276
C17	C20	1.393988
C17	C21	1.392076
C18	C22	1.359249
C18	H43	1.077000
C19	H44	1.078382
C20	C23	1.386059
C20	H45	1.083553
C21	C24	1.388223
C21	H46	1.083316
C22	H47	1.078036
C23	C25	1.386539
C23	H48	1.081588
C24	C25	1.384247
C24	H49	1.081511

Solvation input


CPCM Dielectric	-0.03523728Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1513.50913599	Eh
Nuclear Repulsion	2483.96151898	Eh
Electronic Energy	-3997.47065497	Eh
One Electron Energy	-7004.49379145	Eh
Two Electron Energy	3007.02313648	Eh
Potential Energy	-3021.67771839	Eh
Kinetic Energy	1508.16858240	Eh
Virial Ratio	2.00354109
Dispersion correction	-0.031687733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.67016	-16.46266	-0.79250
y	5.26092	-3.30615	1.95477
z	7.68229	-8.15881	-0.47652
μ [Debye]			5.49655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50913599	Eh
Final Single Point Energy	-1513.54082373
CPCM Dielectric	-0.03523728	Eh
Nuclear Repulsion	2483.96151898	Eh
Dispersion correction	-0.031687733	Eh

Report data

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