oxpoconazole_CONF263_water

Title:	oxpoconazole_CONF263_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211898
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_CONF263_water
Cl	-6.370785	3.938891	1.059357
O	2.066612	0.966798	0.799772
O	4.434829	-2.463491	-0.673895
N	2.902316	-0.849912	-0.231020
N	2.324583	-3.124547	-0.160789
N	0.704239	-4.545448	-0.610050
C	1.671816	-0.340894	0.456952
C	3.827187	0.272125	-0.528454
C	2.893690	1.444400	-0.235844
C	0.473447	-0.303018	-0.501215
C	1.354715	-1.056389	1.759067
C	5.011774	0.304543	0.435256
C	4.282701	0.296384	-1.978727
C	-0.696518	0.529050	0.009040
C	3.312313	-2.111717	-0.369577
C	-1.858501	0.518090	-0.985841
C	-3.004801	1.361111	-0.507475
C	2.374564	-4.087954	0.816660
C	1.313075	-3.462500	-1.001895
C	-4.040688	0.807795	0.240185
C	-3.032282	2.731469	-0.755364
C	1.353789	-4.938734	0.530898
C	-5.078493	1.590061	0.726187
C	-4.059830	3.531406	-0.278684
C	-5.077398	2.949804	0.460961
H	3.429598	2.324883	0.116700
H	2.313028	1.731294	-1.121015
H	0.124358	-1.321595	-0.673353
H	0.789153	0.077340	-1.477191
H	0.834736	-1.998559	1.604631
H	0.698273	-0.426960	2.359657
H	2.257705	-1.240844	2.341198
H	5.599097	1.204941	0.250751
H	5.670972	-0.549993	0.307253
H	4.679371	0.331266	1.473779
H	4.734252	1.266331	-2.193793
H	5.027785	-0.465757	-2.194653
H	3.442303	0.165752	-2.661280
H	-1.051554	0.145583	0.969476
H	-0.384200	1.561513	0.180356
H	-2.193917	-0.509976	-1.142975
H	-1.507715	0.885677	-1.953661
H	3.094711	-4.062284	1.616702
H	1.099557	-2.906496	-1.900706
H	-4.045408	-0.255398	0.447960
H	-2.239581	3.188856	-1.335205
H	1.051023	-5.811488	1.086340
H	-5.876197	1.140399	1.301581
H	-4.064573	4.593016	-0.485155

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	1.734711
O2	C9	1.408780
O2	C7	1.408349
O3	C15	1.215071
N4	C7	1.498845
N4	C8	1.484190
N4	C15	1.333959
N5	C15	1.430045
N5	C18	1.373338
N5	C19	1.358241
N6	C22	1.370530
N6	C19	1.302690
C7	C10	1.534799
C7	C11	1.519207
C8	C12	1.527427
C8	C9	1.526848
C8	C13	1.520320
C9	H27	1.096815
C9	H26	1.089374
C10	C14	1.523652
C10	H29	1.094016
C10	H28	1.090410
C11	H32	1.090088
C11	H31	1.089865
C11	H30	1.087158
C12	H35	1.090750
C12	H33	1.090737
C12	H34	1.086811
C13	H36	1.091306
C13	H38	1.090510
C13	H37	1.087489
C14	C16	1.529743
C14	H39	1.093405
C14	H40	1.092187
C16	C17	1.501174
C16	H42	1.093090
C16	H41	1.092756
C17	C21	1.392869
C17	C20	1.392198
C18	C22	1.359216
C18	H43	1.076726
C19	H44	1.078235
C20	C23	1.387508
C20	H45	1.083315
C21	C24	1.386715
C21	H46	1.083417
C22	H47	1.077907
C23	C25	1.385369
C23	H48	1.081483
C24	C25	1.385922
C24	H49	1.081512

Solvation input


CPCM Dielectric	-0.03862696Eh
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	-1513.51188791	Eh
Nuclear Repulsion	2335.19057312	Eh
Electronic Energy	-3848.70246103	Eh
One Electron Energy	-6706.89721154	Eh
Two Electron Energy	2858.19475050	Eh
Potential Energy	-3021.67923099	Eh
Kinetic Energy	1508.16734308	Eh
Virial Ratio	2.00354373
Dispersion correction	-0.027548197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.87730	-30.02713	0.85017
y	-5.98691	7.66651	1.67960
z	-4.43001	4.36868	-0.06134
μ [Debye]			4.78750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51188791	Eh
Final Single Point Energy	-1513.53943611
CPCM Dielectric	-0.03862696	Eh
Nuclear Repulsion	2335.19057312	Eh
Dispersion correction	-0.027548197	Eh

Report data

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