propiconazole_RS_CONF305_water

Title:	propiconazole_RS_CONF305_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206911
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF305_water
Cl	0.685672	2.160377	1.154299
Cl	4.905679	-0.261078	-0.982005
O	-1.462317	-1.674185	0.174180
O	-1.477378	0.246750	1.277318
N	-1.428889	1.635048	-1.365527
N	-2.046353	2.659125	-0.770550
N	-0.369940	3.397551	-2.068214
C	-1.050288	-0.340200	0.091881
C	-1.394224	-2.067091	1.547851
C	-1.257538	-0.723909	2.286366
C	-2.631291	-2.857806	1.917336
C	-1.790362	0.268059	-1.102476
C	0.468239	-0.271318	-0.102793
C	-2.793665	-4.151422	1.129267
C	1.288457	0.778268	0.308576
C	1.075480	-1.308847	-0.809152
C	-4.003135	-4.954028	1.582847
C	2.652751	0.783050	0.046276
C	2.429137	-1.325405	-1.090587
C	-0.430364	2.091005	-2.124423
C	3.210541	-0.271041	-0.651607
C	-1.376655	3.685842	-1.221807
H	-0.501735	-2.682281	1.705658
H	-2.006929	-0.585398	3.065912
H	-0.267286	-0.610607	2.737802
H	-3.516338	-2.224178	1.795227
H	-2.563125	-3.091345	2.984256
H	-2.864121	0.222495	-0.926590
H	-1.570659	-0.320328	-1.992337
H	-1.889729	-4.757645	1.241147
H	-2.885285	-3.929697	0.063456
H	0.474565	-2.138338	-1.154669
H	-4.925765	-4.383262	1.463034
H	-4.109500	-5.873295	1.006052
H	-3.923791	-5.232906	2.635100
H	3.265600	1.607344	0.382923
H	2.860349	-2.149070	-1.641319
H	0.201520	1.444568	-2.713212
H	-1.632554	4.693635	-0.935603

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	1.728821
Cl2	C21	1.727065
O3	C9	1.430379
O3	C8	1.398591
O4	C10	1.417281
O4	C8	1.390028
N5	C12	1.438234
N5	N6	1.335662
N5	C20	1.334493
N6	C22	1.306245
N7	C22	1.346474
N7	C20	1.309150
C8	C13	1.532503
C8	C12	1.531071
C9	C10	1.538904
C9	C11	1.513963
C9	H23	1.095399
C10	H25	1.094180
C10	H24	1.090167
C11	C14	1.523437
C11	H26	1.095310
C11	H27	1.094306
C12	H29	1.089184
C12	H28	1.089023
C13	C16	1.394328
C13	C15	1.394135
C14	C17	1.520766
C14	H30	1.094132
C14	H31	1.092479
C15	C18	1.389288
C16	C19	1.382703
C16	H32	1.080989
C17	H33	1.091501
C17	H35	1.091469
C17	H34	1.090439
C18	C21	1.381766
C18	H36	1.080914
C19	C21	1.383828
C19	H37	1.080589
C20	H38	1.078810
C22	H39	1.078445

Solvation input


CPCM Dielectric	-0.03198030Eh
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	-1817.03343080	Eh
Nuclear Repulsion	2193.19894611	Eh
Electronic Energy	-4010.23237690	Eh
One Electron Energy	-6852.09116458	Eh
Two Electron Energy	2841.85878768	Eh
Potential Energy	-3628.97367693	Eh
Kinetic Energy	1811.94024614	Eh
Virial Ratio	2.00281090
Dispersion correction	-0.022402602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.98056	31.82660	-0.15396
y	-30.44535	27.63815	-2.80720
z	8.80746	-8.44383	0.36363
μ [Debye]			7.20558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0334308	Eh
Final Single Point Energy	-1817.0558334
CPCM Dielectric	-0.0319803	Eh
Nuclear Repulsion	2193.19894611	Eh
Dispersion correction	-0.022402602	Eh

Report data

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