propiconazole_RR_CONF2_water

Title:	propiconazole_RR_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207153
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_CONF2_water
Cl	-0.751125	-0.476447	2.409577
Cl	1.702131	-4.138544	-0.577710
O	-1.791449	1.516995	0.418231
O	-0.488241	2.094170	-1.298632
N	1.783686	2.236074	0.527964
N	2.603830	1.369133	1.129215
N	3.628872	2.337706	-0.615776
C	-0.476076	1.478528	-0.040827
C	-2.656836	1.432059	-0.713395
C	-1.798794	2.015622	-1.842543
C	-3.143248	0.022314	-1.006215
C	0.392802	2.332978	0.891442
C	0.060621	0.051549	-0.150542
C	-3.912246	-0.630283	0.132365
C	-0.033077	-0.876362	0.884362
C	0.713251	-0.355181	-1.309395
C	-4.400873	-2.021385	-0.239148
C	0.462136	-2.164854	0.762225
C	1.225516	-1.633122	-1.458351
C	2.404284	2.792479	-0.514107
C	1.086095	-2.531951	-0.417063
C	3.691396	1.471248	0.413208
H	-3.515558	2.070878	-0.496224
H	-1.807315	1.381869	-2.732674
H	-2.117727	3.017399	-2.131317
H	-2.305533	-0.616817	-1.303067
H	-3.791036	0.094136	-1.886501
H	0.295022	2.015392	1.925935
H	0.073380	3.372862	0.826732
H	-4.764308	-0.001639	0.406940
H	-3.278592	-0.694161	1.018701
H	0.826746	0.338601	-2.129942
H	-5.076283	-1.991757	-1.096014
H	-3.566843	-2.674701	-0.502325
H	-4.936676	-2.491055	0.586403
H	0.366651	-2.866477	1.579125
H	1.723186	-1.915394	-2.375185
H	1.943035	3.529527	-1.150949
H	4.574631	0.897832	0.646128

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	1.732572
Cl2	C21	1.728135
O3	C9	1.427125
O3	C8	1.393707
O4	C10	1.421112
O4	C8	1.400442
N5	C12	1.440856
N5	N6	1.336310
N5	C20	1.334406
N6	C22	1.306099
N7	C22	1.346650
N7	C20	1.310256
C8	C12	1.534327
C8	C13	1.528512
C9	C10	1.533544
C9	C11	1.519777
C9	H23	1.092088
C10	H24	1.092725
C10	H25	1.090260
C11	C14	1.521054
C11	H27	1.095304
C11	H26	1.094704
C12	H29	1.089760
C12	H28	1.086553
C13	C15	1.393135
C13	C16	1.390790
C14	C17	1.520507
C14	H30	1.093890
C14	H31	1.091416
C15	C18	1.385772
C16	C19	1.384824
C16	H32	1.080515
C17	H34	1.091646
C17	H33	1.091456
C17	H35	1.090509
C18	C21	1.383765
C18	H36	1.081073
C19	C21	1.382611
C19	H37	1.080712
C20	H38	1.077756
C22	H39	1.078500

Solvation input


CPCM Dielectric	-0.02704116Eh
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	-1817.03311901	Eh
Nuclear Repulsion	2240.71256295	Eh
Electronic Energy	-4057.74568196	Eh
One Electron Energy	-6947.29831116	Eh
Two Electron Energy	2889.55262921	Eh
Potential Energy	-3628.97475652	Eh
Kinetic Energy	1811.94163752	Eh
Virial Ratio	2.00280996
Dispersion correction	-0.024329388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.33864	23.11486	-2.22378
y	9.62923	-8.83965	0.78958
z	-10.78261	9.62633	-1.15628
μ [Debye]			6.67947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03311901	Eh
Final Single Point Energy	-1817.05744839
CPCM Dielectric	-0.02704116	Eh
Nuclear Repulsion	2240.71256295	Eh
Dispersion correction	-0.024329388	Eh

Report data

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