tetraconazole_CONF502_water

Title:	tetraconazole_CONF502_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205895
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF502_water
Cl	-1.573045	0.373093	-2.817469
Cl	-1.422250	4.935251	-0.040263
F	3.264940	-0.908336	-0.733269
F	2.005553	0.841764	-0.706299
F	2.305230	1.070730	1.999799
F	4.190318	1.016329	0.898466
O	1.361060	-0.976905	0.425543
N	-1.413245	-3.177247	1.021777
N	-2.287753	-3.822273	0.246757
N	-0.829992	-5.266535	1.155902
C	-0.965166	-1.080488	-0.179512
C	-1.409469	-1.737546	1.130572
C	0.455209	-1.467340	-0.573289
C	-1.109296	0.420138	-0.137826
C	-1.369255	1.164642	-1.287683
C	-0.929394	1.137633	1.041619
C	2.391164	-0.217626	0.044969
C	-1.469915	2.546306	-1.275094
C	-1.021888	2.518259	1.090522
C	-0.548685	-4.046200	1.544007
C	-1.294797	3.211559	-0.074482
C	3.131224	0.271719	1.288538
C	-1.899334	-5.065628	0.365535
H	-1.613341	-1.475276	-0.965792
H	-0.756675	-1.491246	1.965820
H	-2.413444	-1.405947	1.392165
H	0.571722	-2.551116	-0.625092
H	0.686191	-1.076654	-1.564826
H	-0.719020	0.618891	1.965780
H	-1.680238	3.089728	-2.185395
H	-0.879685	3.038414	2.027080
H	0.251946	-3.750737	2.203761
H	3.473651	-0.552679	1.913619
H	-2.415101	-5.866470	-0.140363

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	1.734452
Cl2	C21	1.728736
F3	C17	1.358756
F4	C17	1.354772
F5	C22	1.351509
F6	C22	1.352139
O7	C13	1.434837
O7	C17	1.335086
N8	C12	1.443811
N8	N9	1.334720
N8	C20	1.332392
N9	C23	1.308017
N10	C23	1.344818
N10	C20	1.311097
C11	C12	1.531486
C11	C13	1.523870
C11	C14	1.508108
C11	H24	1.092806
C12	H26	1.089199
C12	H25	1.088321
C13	H27	1.091251
C13	H28	1.090474
C14	C15	1.394287
C14	C16	1.392212
C15	C18	1.385383
C16	C19	1.384585
C16	H29	1.080474
C17	C22	1.527616
C18	C21	1.383726
C18	H30	1.080829
C19	C21	1.382888
C19	H31	1.080705
C20	H32	1.078695
C22	H33	1.089777
C23	H34	1.078562

Solvation input


CPCM Dielectric	-0.03165757Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43303979	Eh
Nuclear Repulsion	2379.57217157	Eh
Electronic Energy	-4441.00521136	Eh
One Electron Energy	-7570.58349003	Eh
Two Electron Energy	3129.57827867	Eh
Potential Energy	-4117.31527340	Eh
Kinetic Energy	2055.88223361	Eh
Virial Ratio	2.00269996
Dispersion correction	-0.019328663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.01462	11.99641	-0.01821
y	-19.79014	19.67728	-0.11286
z	8.02499	-6.78773	1.23726
μ [Debye]			3.15826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43303979	Eh
Final Single Point Energy	-2061.45236846
CPCM Dielectric	-0.03165757	Eh
Nuclear Repulsion	2379.57217157	Eh
Dispersion correction	-0.019328663	Eh

Report data

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