cyproconazole_RR_CONF13_water

Title:	cyproconazole_RR_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210296
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H18ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
cyproconazole_RR_CONF13_water
Cl	4.426046	-1.317965	0.169487
O	-1.907355	0.211758	-1.339595
N	-0.624693	2.390196	0.192247
N	0.422699	2.710209	0.956685
N	0.620627	3.648284	-1.070478
C	-2.183417	-2.333012	0.031128
C	-3.130034	-3.468876	0.255234
C	-3.105085	-2.776659	-1.072250
C	-2.318761	-0.991689	0.733646
C	-1.455314	0.061176	-0.012798
C	-3.761016	-0.530076	0.912690
C	-1.621292	1.444807	0.638482
C	0.022733	-0.313980	0.023344
C	0.648033	-0.624991	1.229203
C	0.797072	-0.295474	-1.130765
C	1.996006	-0.935182	1.284263
C	2.150710	-0.601607	-1.094824
C	-0.485584	2.945207	-1.012452
C	2.739118	-0.924265	0.114306
C	1.133997	3.464168	0.160224
H	-1.151225	-2.644592	-0.095844
H	-3.994726	-3.315023	0.888172
H	-2.709427	-4.463758	0.323147
H	-2.673998	-3.298446	-1.917326
H	-3.954566	-2.155071	-1.326919
H	-1.894325	-1.111438	1.735005
H	-4.238662	-0.263000	-0.029766
H	-3.821156	0.336862	1.569934
H	-4.363515	-1.305879	1.384134
H	-1.529561	1.371235	1.720043
H	-2.607683	1.848703	0.413354
H	-1.921304	-0.656262	-1.761553
H	0.088654	-0.624996	2.156111
H	0.356831	-0.039012	-2.084138
H	2.458475	-1.178852	2.230925
H	2.733127	-0.586457	-2.006036
H	-1.209289	2.832389	-1.802816
H	2.060944	3.909872	0.485585

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	C19	1.733139
O2	C10	1.409754
O2	H32	0.965247
N3	C12	1.444332
N3	N4	1.335591
N3	C18	1.333675
N4	C20	1.307191
N5	C20	1.346133
N5	C18	1.312016
C6	C9	1.520196
C6	C8	1.504572
C6	C7	1.495491
C6	H21	1.085645
C7	C8	1.497331
C7	H22	1.082577
C7	H23	1.082272
C8	H25	1.082980
C8	H24	1.082705
C9	C10	1.552818
C9	C11	1.524875
C9	H26	1.094169
C10	C12	1.538229
C10	C13	1.525343
C11	H27	1.089816
C11	H28	1.089572
C11	H29	1.089557
C12	H31	1.089395
C12	H30	1.087935
C13	C14	1.393493
C13	C15	1.389932
C14	C16	1.384298
C14	H33	1.082619
C15	C17	1.388289
C15	H34	1.080974
C16	C19	1.386050
C16	H35	1.081398
C17	C19	1.382869
C17	H36	1.081548
C18	H37	1.077568
C20	H38	1.078769

Solvation input


CPCM Dielectric	-0.03027291Eh
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	-1282.17329546	Eh
Nuclear Repulsion	1731.58365315	Eh
Electronic Energy	-3013.75694861	Eh
One Electron Energy	-5191.60693979	Eh
Two Electron Energy	2177.84999118	Eh
Potential Energy	-2560.08787201	Eh
Kinetic Energy	1277.91457656	Eh
Virial Ratio	2.00333255
Dispersion correction	-0.021654142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.62122	30.33074	-2.29048
y	-8.66947	7.07559	-1.59388
z	1.50291	-1.06950	0.43341
μ [Debye]			7.17786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17329546	Eh
Final Single Point Energy	-1282.1949496
CPCM Dielectric	-0.03027291	Eh
Nuclear Repulsion	1731.58365315	Eh
Dispersion correction	-0.021654142	Eh

Report data

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