oxpoconazole_CONF23_water

Title:	oxpoconazole_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211908
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_CONF23_water
Cl	-4.179049	1.223302	-2.838006
O	1.632119	1.390048	-0.569374
O	1.959945	-1.335316	2.522522
N	1.653723	-0.646076	0.378620
N	1.775079	-2.923596	0.912457
N	2.511595	-4.854444	0.153945
C	1.777453	0.806743	0.702977
C	1.053634	-0.824247	-0.976314
C	0.668038	0.632765	-1.258537
C	0.641264	1.248873	1.638557
C	3.149065	1.185464	1.222978
C	2.065787	-1.292956	-2.014919
C	-0.199056	-1.688079	-0.995241
C	0.442491	2.764676	1.706299
C	1.795502	-1.560533	1.339115
C	-1.028853	3.143941	1.921456
C	-1.881654	2.706881	0.763302
C	0.878137	-3.872346	1.339272
C	2.744126	-3.574209	0.218659
C	-1.799081	3.365935	-0.462404
C	-2.705752	1.588208	0.849594
C	1.339670	-5.048524	0.838217
C	-2.503756	2.922629	-1.570413
C	-3.415380	1.123413	-0.249614
C	-3.303629	1.795981	-1.454138
H	0.717108	0.873584	-2.319972
H	-0.348410	0.850595	-0.906422
H	0.825300	0.860219	2.638587
H	-0.280993	0.768178	1.303053
H	3.231424	2.272102	1.271521
H	3.936853	0.818053	0.565337
H	3.322112	0.800921	2.224486
H	2.962545	-0.673053	-2.013373
H	1.615469	-1.227996	-3.006076
H	2.363408	-2.329219	-1.871847
H	0.010504	-2.755388	-0.962834
H	-0.875107	-1.435499	-0.176518
H	-0.732919	-1.500172	-1.928655
H	1.039081	3.187610	2.517203
H	0.787553	3.247062	0.790052
H	-1.098706	4.226642	2.048451
H	-1.398061	2.693852	2.846064
H	0.002522	-3.622443	1.914293
H	3.613122	-3.066921	-0.168834
H	-1.167955	4.240983	-0.562565
H	-2.795176	1.057402	1.789739
H	0.891507	-6.024196	0.935203
H	-2.424417	3.448193	-2.512360
H	-4.043138	0.247340	-0.160270

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	1.734766
O2	C7	1.407211
O2	C9	1.406370
O3	C15	1.215819
N4	C7	1.493720
N4	C8	1.492547
N4	C15	1.333748
N5	C15	1.428424
N5	C18	1.373609
N5	C19	1.357831
N6	C22	1.370877
N6	C19	1.302789
C7	C10	1.536787
C7	C11	1.514975
C8	C9	1.533368
C8	C12	1.524087
C8	C13	1.521774
C9	H27	1.097543
C9	H26	1.089516
C10	C14	1.530281
C10	H29	1.092789
C10	H28	1.088568
C11	H30	1.090835
C11	H31	1.089997
C11	H32	1.086663
C12	H34	1.090595
C12	H33	1.090164
C12	H35	1.087607
C13	H38	1.091595
C13	H37	1.091398
C13	H36	1.088170
C14	C16	1.534597
C14	H39	1.091952
C14	H40	1.091454
C16	C17	1.503200
C16	H42	1.092609
C16	H41	1.092359
C17	C20	1.394104
C17	C21	1.392125
C18	C22	1.359214
C18	H43	1.076941
C19	H44	1.078261
C20	C23	1.385919
C20	H45	1.083541
C21	C24	1.388476
C21	H46	1.083339
C22	H47	1.078050
C23	C25	1.386597
C23	H48	1.081562
C24	C25	1.384093
C24	H49	1.081465

Solvation input


CPCM Dielectric	-0.03522066Eh
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	-1513.50930600	Eh
Nuclear Repulsion	2485.57550830	Eh
Electronic Energy	-3999.08481430	Eh
One Electron Energy	-7007.73175255	Eh
Two Electron Energy	3008.64693825	Eh
Potential Energy	-3021.67431017	Eh
Kinetic Energy	1508.16500417	Eh
Virial Ratio	2.00354358
Dispersion correction	-0.031785640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.25814	-16.10809	-0.84995
y	4.93300	-3.03060	1.90239
z	7.96004	-8.37613	-0.41609
μ [Debye]			5.40073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.509306	Eh
Final Single Point Energy	-1513.54109164
CPCM Dielectric	-0.03522066	Eh
Nuclear Repulsion	2485.5755083	Eh
Dispersion correction	-0.031785640	Eh

Report data

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