oxpoconazole_CONF391_water

Title:	oxpoconazole_CONF391_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211846
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_CONF391_water
Cl	-4.893014	5.028617	0.669973
O	1.587993	1.219271	0.581905
O	0.642070	-2.779759	1.004564
N	1.856358	-1.009883	0.269465
N	2.466261	-3.208105	-0.276471
N	4.202383	-4.510080	-0.640268
C	1.065758	-0.010680	1.040246
C	2.834300	-0.338136	-0.626806
C	2.182937	1.041724	-0.681929
C	-0.446646	-0.071345	0.787726
C	1.357880	-0.104748	2.528800
C	4.219310	-0.232547	0.003360
C	2.912219	-0.907097	-2.035608
C	-0.908655	-0.235628	-0.653428
C	1.577194	-2.308049	0.387530
C	-2.436348	-0.279922	-0.766503
C	-3.081462	1.028763	-0.408174
C	2.118836	-4.029406	-1.320405
C	3.723577	-3.550563	0.100868
C	-3.041743	2.098822	-1.300546
C	-3.696558	1.226415	0.824422
C	3.212289	-4.807539	-1.538858
C	-3.594391	3.328752	-0.980164
C	-4.255912	2.450486	1.165903
C	-4.197921	3.493435	0.257175
H	2.917631	1.831871	-0.840961
H	1.447430	1.095943	-1.492969
H	-0.842071	0.863309	1.196771
H	-0.882391	-0.865700	1.393502
H	1.003804	-1.044252	2.947926
H	0.847089	0.702115	3.056146
H	2.426750	-0.018508	2.725522
H	4.714375	-1.198053	0.079287
H	4.183262	0.211103	0.998493
H	4.850583	0.400703	-0.620960
H	3.544429	-1.788871	-2.114546
H	1.924522	-1.141001	-2.434562
H	3.352639	-0.146764	-2.683041
H	-0.541717	0.579379	-1.281374
H	-0.513653	-1.160059	-1.082220
H	-2.827074	-1.075442	-0.127215
H	-2.700624	-0.546504	-1.792166
H	1.164007	-3.966206	-1.814245
H	4.211942	-3.103216	0.951488
H	-2.573300	1.974362	-2.269716
H	-3.744468	0.413185	1.538375
H	3.337412	-5.564732	-2.295923
H	-3.555609	4.144468	-1.689250
H	-4.729408	2.582136	2.129261

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	1.735033
O2	C7	1.412652
O2	C9	1.408104
O3	C15	1.215606
N4	C7	1.489147
N4	C8	1.486915
N4	C15	1.333082
N5	C15	1.428789
N5	C18	1.372967
N5	C19	1.356652
N6	C22	1.369756
N6	C19	1.303538
C7	C10	1.534540
C7	C11	1.519861
C8	C9	1.526868
C8	C12	1.525290
C8	C13	1.521352
C9	H27	1.096219
C9	H26	1.090596
C10	C14	1.522290
C10	H28	1.094192
C10	H29	1.089880
C11	H31	1.090885
C11	H32	1.090238
C11	H30	1.087982
C12	H35	1.090544
C12	H34	1.090144
C12	H33	1.087684
C13	H38	1.091442
C13	H37	1.090606
C13	H36	1.087863
C14	C16	1.532512
C14	H40	1.092914
C14	H39	1.092335
C16	C17	1.502407
C16	H41	1.092798
C16	H42	1.092196
C17	C20	1.393891
C17	C21	1.391655
C18	C22	1.359725
C18	H43	1.076834
C19	H44	1.078042
C20	C23	1.385926
C20	H45	1.083614
C21	C24	1.388465
C21	H46	1.083221
C22	H47	1.078028
C23	C25	1.386498
C23	H48	1.081527
C24	C25	1.384519
C24	H49	1.081475

Solvation input


CPCM Dielectric	-0.03795276Eh
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	-1513.51029041	Eh
Nuclear Repulsion	2390.12746713	Eh
Electronic Energy	-3903.63775754	Eh
One Electron Energy	-6817.04350715	Eh
Two Electron Energy	2913.40574961	Eh
Potential Energy	-3021.67443408	Eh
Kinetic Energy	1508.16414367	Eh
Virial Ratio	2.00354480
Dispersion correction	-0.029297948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.00390	-22.52297	0.48093
y	-13.08316	14.14062	1.05746
z	-5.81809	4.50478	-1.31331
μ [Debye]			4.45672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51029041	Eh
Final Single Point Energy	-1513.53958836
CPCM Dielectric	-0.03795276	Eh
Nuclear Repulsion	2390.12746713	Eh
Dispersion correction	-0.029297948	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License