propiconazole_RR_CONF13_water

Title:	propiconazole_RR_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434772
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF13_water
Cl	-0.504526	-0.712146	2.533794
Cl	2.227253	-4.023141	-0.618042
O	-1.786478	1.235303	0.739965
O	-0.802401	1.870218	-1.144566
N	1.706308	2.232975	0.425842
N	2.634398	1.461977	0.999621
N	3.440337	2.398044	-0.873596
C	-0.545060	1.302854	0.107595
C	-2.785460	1.019649	-0.258571
C	-2.047336	1.336647	-1.570255
C	-3.343494	-0.392132	-0.201926
C	0.348312	2.257363	0.905369
C	0.113351	-0.068202	-0.051217
C	-4.481954	-0.623598	-1.193534
C	0.181630	-1.009252	0.973033
C	0.746837	-0.386567	-1.248910
C	-5.749847	0.156736	-0.875645
C	0.822235	-2.227802	0.806979
C	1.399873	-1.591550	-1.442245
C	2.197334	2.771227	-0.691870
C	1.425053	-2.507416	-0.406425
C	3.650545	1.599719	0.190148
H	-3.577616	1.748184	-0.069860
H	-1.899699	0.437189	-2.178519
H	-2.551989	2.084327	-2.179879
H	-3.699958	-0.596435	0.811341
H	-2.537821	-1.104590	-0.401737
H	0.361460	1.978540	1.956340
H	-0.045890	3.270926	0.831080
H	-4.713525	-1.690618	-1.199654
H	-4.150609	-0.389274	-2.210088
H	0.735347	0.322560	-2.064712
H	-6.552085	-0.107246	-1.565701
H	-6.101106	-0.059085	0.135160
H	-5.606358	1.235828	-0.950346
H	0.853650	-2.942669	1.617358
H	1.878304	-1.804600	-2.387585
H	1.630934	3.434733	-1.325449
H	4.589749	1.103293	0.376832

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	C15	1.730623
Cl2	C21	1.727926
O3	C8	1.394838
O3	C9	1.428827
O4	C10	1.419779
O4	C8	1.398583
N5	N6	1.336043
N5	C12	1.440380
N5	C20	1.334205
N6	C22	1.306436
N7	C22	1.346500
N7	C20	1.310476
C8	C12	1.531550
C8	C13	1.529222
C9	H23	1.092651
C9	C10	1.538125
C9	C11	1.519123
C10	H24	1.095813
C10	H25	1.088734
C11	H27	1.093906
C11	H26	1.093397
C11	C14	1.527401
C12	H29	1.090057
C12	H28	1.087408
C13	C15	1.392597
C13	C16	1.391808
C14	C17	1.522343
C14	H31	1.094568
C14	H30	1.091876
C15	C18	1.386655
C16	H32	1.080984
C16	C19	1.384131
C17	H35	1.091150
C17	H33	1.090619
C17	H34	1.091645
C18	C21	1.383446
C18	H36	1.081081
C19	C21	1.382884
C19	H37	1.080719
C20	H38	1.078180
C22	H39	1.078607

Solvation input


CPCM Dielectric	-0.02712292Eh
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	-1817.03276107	Eh
Nuclear Repulsion	2217.64177498	Eh
Electronic Energy	-4034.67453606	Eh
One Electron Energy	-6901.00495400	Eh
Two Electron Energy	2866.33041794	Eh
Potential Energy	-3628.96501905	Eh
Kinetic Energy	1811.93225798	Eh
Virial Ratio	2.00281495
Dispersion correction	-0.023715486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.75843	29.46287	-2.29556
y	13.16969	-12.75520	0.41448
z	-12.66266	11.64025	-1.02241
μ [Debye]			6.47372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03276107	Eh
Final Single Point Energy	-1817.05647656
CPCM Dielectric	-0.02712292	Eh
Nuclear Repulsion	2217.64177498	Eh
Dispersion correction	-0.023715486	Eh

Report data

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