propiconazole_RR_CONF69_water

Title:	propiconazole_RR_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207111
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_CONF69_water
Cl	-0.016538	-0.917268	2.417269
Cl	0.447057	-5.247175	-0.648275
O	-0.556534	1.288776	0.566216
O	0.325925	1.343483	-1.468293
N	1.902807	2.689311	0.454551
N	2.412440	3.427087	-0.536634
N	1.569713	4.745878	1.072619
C	0.492310	0.785050	-0.200382
C	-1.679826	1.501600	-0.285204
C	-1.071254	1.426826	-1.695750
C	-2.779898	0.484018	-0.041379
C	1.826424	1.255616	0.378778
C	0.474749	-0.743365	-0.269992
C	-4.030097	0.783299	-0.860339
C	0.247164	-1.563984	0.833278
C	0.726637	-1.370068	-1.487086
C	-5.116597	-0.259543	-0.649190
C	0.235251	-2.946822	0.725905
C	0.723759	-2.747539	-1.623691
C	1.396379	3.487697	1.394760
C	0.468675	-3.525616	-0.508821
C	2.193664	4.644721	-0.117091
H	-2.057348	2.505869	-0.073124
H	-1.431491	0.549181	-2.245029
H	-1.271203	2.312579	-2.297038
H	-3.035223	0.480576	1.021740
H	-2.414773	-0.519857	-0.282196
H	2.647080	0.896544	-0.239187
H	1.967404	0.843841	1.377162
H	-3.780569	0.830991	-1.924839
H	-4.410926	1.773178	-0.593040
H	0.928032	-0.769461	-2.362842
H	-6.001689	-0.040796	-1.247072
H	-4.767202	-1.254802	-0.929808
H	-5.426928	-0.303088	0.396291
H	0.047655	-3.559381	1.596587
H	0.916959	-3.198806	-2.586568
H	0.935642	3.117553	2.296273
H	2.504668	5.501818	-0.693351

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	1.731129
Cl2	C21	1.727333
O3	C9	1.425481
O3	C8	1.393372
O4	C10	1.418024
O4	C8	1.395396
N5	C12	1.437726
N5	N6	1.336595
N5	C20	1.333373
N6	C22	1.306335
N7	C22	1.347204
N7	C20	1.310282
C8	C13	1.530100
C8	C12	1.528633
C9	C10	1.538048
C9	C11	1.518250
C9	H23	1.093644
C10	H24	1.096239
C10	H25	1.089075
C11	C14	1.524225
C11	H27	1.095022
C11	H26	1.093355
C12	H29	1.089130
C12	H28	1.088251
C13	C15	1.393706
C13	C16	1.391949
C14	C17	1.520719
C14	H30	1.094394
C14	H31	1.093773
C15	C18	1.387051
C16	C19	1.384231
C16	H32	1.080850
C17	H34	1.091496
C17	H35	1.091436
C17	H33	1.090276
C18	C21	1.383487
C18	H36	1.080975
C19	C21	1.383259
C19	H37	1.080787
C20	H38	1.077966
C22	H39	1.078617

Solvation input


CPCM Dielectric	-0.02803410Eh
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	-1817.03496553	Eh
Nuclear Repulsion	2172.21657213	Eh
Electronic Energy	-3989.25153765	Eh
One Electron Energy	-6809.55672103	Eh
Two Electron Energy	2820.30518338	Eh
Potential Energy	-3628.96854715	Eh
Kinetic Energy	1811.93358163	Eh
Virial Ratio	2.00281544
Dispersion correction	-0.021964588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.61182	22.49286	-1.11896
y	16.99108	-18.33725	-1.34616
z	-10.63984	10.03806	-0.60178
μ [Debye]			4.70499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03496553	Eh
Final Single Point Energy	-1817.05693011
CPCM Dielectric	-0.0280341	Eh
Nuclear Repulsion	2172.21657213	Eh
Dispersion correction	-0.021964588	Eh

Report data

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