propiconazole_RR_CONF112_water

Title:	propiconazole_RR_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207207
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_RR_CONF112_water
Cl	0.396573	-1.009290	2.287368
Cl	0.448045	-5.200131	-0.997866
O	-0.494547	1.243395	0.619966
O	0.155225	1.427720	-1.494034
N	1.884091	2.692306	0.422785
N	1.776799	3.164159	1.667590
N	1.804545	4.851156	0.187895
C	0.471295	0.806293	-0.282916
C	-1.706796	1.481594	-0.090643
C	-1.259082	1.501112	-1.561202
C	-2.763644	0.433276	0.207380
C	1.859960	1.280934	0.145466
C	0.469611	-0.715924	-0.431492
C	-4.096185	0.764772	-0.454147
C	0.425364	-1.586668	0.656420
C	0.537821	-1.285942	-1.699014
C	-5.153616	-0.293774	-0.183644
C	0.418507	-2.963474	0.492220
C	0.531462	-2.656895	-1.893575
C	1.887412	3.705948	-0.443723
C	0.465016	-3.485709	-0.788267
C	1.738917	4.455213	1.472917
H	-2.072637	2.464614	0.219661
H	-1.666124	0.650919	-2.120323
H	-1.534174	2.416638	-2.082551
H	-2.903502	0.363287	1.289458
H	-2.417549	-0.549136	-0.131033
H	2.571305	1.055066	-0.648705
H	2.192861	0.759832	1.039736
H	-3.964515	0.871218	-1.535503
H	-4.447602	1.736408	-0.095020
H	0.594596	-0.646909	-2.568837
H	-4.846133	-1.267184	-0.569805
H	-5.336785	-0.407594	0.886299
H	-6.102948	-0.037505	-0.654904
H	0.377897	-3.614859	1.353981
H	0.577391	-3.063990	-2.893630
H	1.972755	3.571947	-1.509622
H	1.665954	5.146074	2.298123

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	1.730372
Cl2	C21	1.727270
O3	C9	1.425220
O3	C8	1.392517
O4	C10	1.417802
O4	C8	1.397454
N5	C12	1.438561
N5	N6	1.335551
N5	C20	1.333536
N6	C22	1.306198
N7	C22	1.346239
N7	C20	1.310462
C8	C13	1.529452
C8	C12	1.528786
C9	C10	1.537326
C9	C11	1.518129
C9	H23	1.093827
C10	H24	1.095960
C10	H25	1.088884
C11	C14	1.524196
C11	H27	1.095189
C11	H26	1.093321
C12	H28	1.089833
C12	H29	1.087239
C13	C15	1.394168
C13	C16	1.391469
C14	C17	1.520477
C14	H30	1.094531
C14	H31	1.093866
C15	C18	1.386580
C16	C19	1.384704
C16	H32	1.080823
C17	H34	1.091460
C17	H33	1.091418
C17	H35	1.090409
C18	C21	1.383669
C18	H36	1.081010
C19	C21	1.383132
C19	H37	1.080715
C20	H38	1.077674
C22	H39	1.078692

Solvation input


CPCM Dielectric	-0.02947793Eh
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	-1817.03496720	Eh
Nuclear Repulsion	2173.17404576	Eh
Electronic Energy	-3990.20901296	Eh
One Electron Energy	-6811.66839954	Eh
Two Electron Energy	2821.45938659	Eh
Potential Energy	-3628.97452310	Eh
Kinetic Energy	1811.93955590	Eh
Virial Ratio	2.00281213
Dispersion correction	-0.021896221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.93460	24.04182	-0.89278
y	17.32067	-18.47917	-1.15850
z	-8.88132	7.02717	-1.85415
μ [Debye]			6.00267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0349672	Eh
Final Single Point Energy	-1817.05686342
CPCM Dielectric	-0.02947793	Eh
Nuclear Repulsion	2173.17404576	Eh
Dispersion correction	-0.021896221	Eh

Report data

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