propiconazole_RR_CONF190_gas

Title:	propiconazole_RR_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207400
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF190_gas
Cl	0.230805	-1.424725	2.342285
Cl	1.620227	-5.365735	-0.961671
O	-0.901662	0.621551	0.557109
O	0.073666	1.080491	-1.417005
N	1.177073	2.598217	0.672471
N	0.647510	3.069597	1.805304
N	0.802079	4.703040	0.275168
C	0.275863	0.472108	-0.169385
C	-1.780071	1.498457	-0.130172
C	-1.305944	1.344787	-1.566522
C	-3.215853	1.084886	0.116136
C	1.455404	1.199562	0.499365
C	0.602363	-1.007684	-0.333426
C	-4.230019	1.968983	-0.607225
C	0.601471	-1.912300	0.727770
C	0.947652	-1.497035	-1.588898
C	-4.232861	3.422615	-0.150341
C	0.911544	-3.251129	0.539079
C	1.261673	-2.828225	-1.800724
C	1.255253	3.586338	-0.232954
C	1.236627	-3.701298	-0.727861
C	0.442068	4.332643	1.523589
H	-1.618226	2.526852	0.216624
H	-1.816403	0.513946	-2.071467
H	-1.425205	2.247119	-2.166242
H	-3.411112	1.111270	1.191159
H	-3.339709	0.044788	-0.198400
H	2.346885	1.082497	-0.119674
H	1.664508	0.774899	1.478825
H	-5.223476	1.544300	-0.447470
H	-4.065735	1.922859	-1.688616
H	0.966854	-0.818567	-2.429648
H	-5.038157	3.979660	-0.628373
H	-4.379520	3.495113	0.928291
H	-3.302085	3.938359	-0.387837
H	0.897771	-3.932756	1.377520
H	1.521346	-3.179349	-2.789232
H	1.648635	3.446228	-1.227290
H	0.025200	5.015809	2.246974

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	1.726784
Cl2	C21	1.723997
O3	C9	1.418775
O3	C8	1.391651
O4	C10	1.412633
O4	C8	1.402701
N5	C12	1.436548
N5	C20	1.342494
N5	N6	1.336393
N6	C22	1.310288
N7	C22	1.351058
N7	C20	1.307891
C8	C12	1.538744
C8	C13	1.524236
C9	C10	1.520366
C9	C11	1.514324
C9	H23	1.097296
C10	H24	1.098105
C10	H25	1.089996
C11	C14	1.527551
C11	H27	1.093653
C11	H26	1.092930
C12	H28	1.091628
C12	H29	1.087844
C13	C15	1.394442
C13	C16	1.391006
C14	C17	1.523744
C14	H31	1.094771
C14	H30	1.092169
C15	C18	1.387160
C16	C19	1.384033
C16	H32	1.080531
C17	H34	1.090968
C17	H35	1.090294
C17	H33	1.089640
C18	C21	1.383282
C18	H36	1.080643
C19	C21	1.383445
C19	H37	1.080679
C20	H38	1.078464
C22	H39	1.078787

Total SCF energy

	Value	Units
Total Energy	-1817.01776401	Eh
Nuclear Repulsion	2165.34210741	Eh
Electronic Energy	-3982.35987142	Eh
One Electron Energy	-6795.89881200	Eh
Two Electron Energy	2813.53894058	Eh
Potential Energy	-3628.93062235	Eh
Kinetic Energy	1811.91285834	Eh
Virial Ratio	2.00281741
Dispersion correction	-0.021953599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.32098	24.90047	-0.42051
y	30.96663	-31.38703	-0.42040
z	-8.93289	7.92026	-1.01263
μ [Debye]			2.98484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01776401	Eh
Nuclear Repulsion	2165.34210741	Eh
Dispersion correction	-0.021953599	Eh

Report data

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