propiconazole_RR_CONF98_water

Title:	propiconazole_RR_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207089
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF98_water
Cl	1.757385	-0.745846	-2.204433
Cl	0.679610	-5.399538	0.154101
O	-0.692753	1.038795	1.148329
O	-0.191650	1.125049	-1.041613
N	1.571460	2.644785	0.668743
N	1.842076	3.406376	-0.395615
N	1.099451	4.668716	1.306426
C	0.243135	0.628400	0.193022
C	-1.834083	1.603919	0.506134
C	-1.249070	2.046002	-0.825930
C	-2.980946	0.612628	0.392192
C	1.605996	1.207615	0.608401
C	0.347873	-0.891622	0.137024
C	-4.271940	1.284398	-0.061771
C	1.004944	-1.576280	-0.884022
C	-0.186398	-1.653092	1.171878
C	-5.437185	0.311095	-0.139412
C	1.107479	-2.959574	-0.889576
C	-0.095685	-3.034286	1.194355
C	1.120490	3.408850	1.665007
C	0.551338	-3.676844	0.154413
C	1.547386	4.603456	0.038143
H	-2.147589	2.461377	1.106635
H	-1.951630	1.966225	-1.656327
H	-0.880543	3.076254	-0.793555
H	-3.142740	0.149660	1.369802
H	-2.717997	-0.194663	-0.299949
H	2.388744	0.914527	-0.087351
H	1.876675	0.822266	1.591743
H	-4.128388	1.753289	-1.039571
H	-4.518222	2.095658	0.629642
H	-0.689467	-1.161772	1.991577
H	-6.352509	0.813168	-0.454514
H	-5.239229	-0.490610	-0.853157
H	-5.632301	-0.151865	0.829479
H	1.617326	-3.465182	-1.697456
H	-0.524017	-3.592388	2.014658
H	0.845529	3.014200	2.629728
H	1.668442	5.473841	-0.587398

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	1.731841
Cl2	C21	1.727463
O3	C9	1.426329
O3	C8	1.398900
O4	C10	1.418736
O4	C8	1.400008
N5	C12	1.438851
N5	N6	1.336455
N5	C20	1.334058
N6	C22	1.306900
N7	C22	1.346643
N7	C20	1.310071
C8	C12	1.537992
C8	C13	1.524655
C9	C10	1.520550
C9	C11	1.520176
C9	H23	1.092759
C10	H25	1.094660
C10	H24	1.090648
C11	C14	1.524475
C11	H27	1.095409
C11	H26	1.093727
C12	H29	1.090285
C12	H28	1.087504
C13	C15	1.393927
C13	C16	1.391476
C14	C17	1.520244
C14	H31	1.094006
C14	H30	1.093873
C15	C18	1.387100
C16	C19	1.384352
C16	H32	1.079991
C17	H34	1.091490
C17	H35	1.091399
C17	H33	1.090497
C18	C21	1.383359
C18	H36	1.080858
C19	C21	1.383112
C19	H37	1.080668
C20	H38	1.077979
C22	H39	1.078669

Solvation input


CPCM Dielectric	-0.02806782Eh
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	-1817.03509360	Eh
Nuclear Repulsion	2162.14952025	Eh
Electronic Energy	-3979.18461386	Eh
One Electron Energy	-6789.68277827	Eh
Two Electron Energy	2810.49816441	Eh
Potential Energy	-3628.96176055	Eh
Kinetic Energy	1811.92666694	Eh
Virial Ratio	2.00281933
Dispersion correction	-0.021887748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.08933	29.80830	-1.28103
y	20.85405	-21.64671	-0.79266
z	7.35944	-6.28857	1.07086
μ [Debye]			4.69792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0350936	Eh
CPCM Dielectric	-0.02806782	Eh
Nuclear Repulsion	2162.14952025	Eh
Dispersion correction	-0.021887748	Eh

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