hexaconazole_CONF31_water

Title:	hexaconazole_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208938
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF31_water
Cl	0.782935	0.572202	-2.241920
Cl	-2.795722	3.513723	0.348330
O	1.147533	-1.613089	1.817993
N	-0.793694	-2.524877	-0.117419
N	-1.734771	-2.023668	-0.922567
N	-2.672109	-2.965051	0.885381
C	1.140052	-1.112197	0.497325
C	2.581773	-0.787312	0.078386
C	0.608777	-2.274191	-0.355285
C	3.197201	0.393864	0.823968
C	0.176845	0.081011	0.400531
C	4.563896	0.797870	0.276703
C	-0.034655	0.861964	-0.737618
C	-0.605553	0.399833	1.509479
C	4.503363	1.433832	-1.104829
C	-0.936633	1.915585	-0.760997
C	-1.519302	1.440163	1.516923
C	-1.366832	-3.067947	0.956451
C	-1.672468	2.199889	0.373917
C	-2.834813	-2.316587	-0.282117
H	2.630890	-0.617680	-0.994047
H	3.180404	-1.684312	0.265675
H	1.175500	-3.176329	-0.124329
H	0.727254	-2.073913	-1.416182
H	2.529997	1.260532	0.777065
H	3.308235	0.150672	1.885528
H	5.224092	-0.074253	0.255556
H	5.021151	1.505574	0.972371
H	1.591955	-0.982765	2.397187
H	-0.511654	-0.184277	2.412403
H	5.491849	1.763357	-1.427480
H	4.130927	0.745695	-1.864422
H	3.848696	2.307441	-1.106405
H	-1.064218	2.500779	-1.660773
H	-2.097275	1.644301	2.407013
H	-0.808903	-3.542271	1.746594
H	-3.802979	-2.055944	-0.680091

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	C13	1.736473
Cl2	C19	1.728732
O3	C7	1.412485
O3	H29	0.964513
N4	C9	1.444420
N4	N5	1.336076
N4	C18	1.332895
N5	C20	1.306166
N6	C20	1.345373
N6	C18	1.311254
C7	C11	1.536516
C7	C8	1.536105
C7	C9	1.536043
C8	C10	1.526375
C8	H22	1.094553
C8	H21	1.086876
C9	H23	1.090123
C9	H24	1.086117
C10	C12	1.526622
C10	H25	1.094749
C10	H26	1.094706
C11	C13	1.396425
C11	C14	1.394116
C12	C15	1.522085
C12	H27	1.094031
C12	H28	1.092649
C13	C16	1.387165
C14	C17	1.384658
C14	H30	1.079478
C15	H33	1.091689
C15	H31	1.090777
C15	H32	1.090515
C16	C19	1.382140
C16	H34	1.080892
C17	C19	1.380980
C17	H35	1.080734
C18	H36	1.077309
C20	H37	1.078732

Solvation input


CPCM Dielectric	-0.02785258Eh
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	-1703.70385760	Eh
Nuclear Repulsion	1911.90134233	Eh
Electronic Energy	-3615.60519993	Eh
One Electron Energy	-6135.94419930	Eh
Two Electron Energy	2520.33899936	Eh
Potential Energy	-3402.69905488	Eh
Kinetic Energy	1698.99519728	Eh
Virial Ratio	2.00277144
Dispersion correction	-0.022211260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.43130	-28.99188	2.43942
y	-8.36706	8.46631	0.09926
z	6.09037	-5.34136	0.74901
μ [Debye]			6.49111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.7038576	Eh
Final Single Point Energy	-1703.72606886
CPCM Dielectric	-0.02785258	Eh
Nuclear Repulsion	1911.90134233	Eh
Dispersion correction	-0.022211260	Eh

Report data

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