tetraconazole_CONF629_water

Title:	tetraconazole_CONF629_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433097
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF629_water
Cl	-0.429934	1.362745	-2.469868
Cl	-4.408412	4.472275	-0.715981
F	2.852777	-0.064787	-0.817071
F	3.401365	0.485257	1.195431
F	4.900170	-1.526019	0.292229
F	3.141007	-2.694247	-0.257186
O	1.554731	-0.724855	0.876956
N	-0.617783	-2.532865	0.991115
N	-0.400565	-3.232052	-0.124250
N	0.677404	-4.162849	1.610073
C	-0.691426	-0.199904	0.162985
C	-1.371580	-1.301899	0.980328
C	0.587295	0.332847	0.800911
C	-1.620689	0.969538	-0.057641
C	-1.578745	1.731300	-1.225376
C	-2.538412	1.361538	0.913540
C	2.801787	-0.493314	0.469346
C	-2.426954	2.805339	-1.442239
C	-3.395561	2.433855	0.731935
C	0.038958	-3.088304	2.005998
C	-3.336150	3.142479	-0.454758
C	3.613134	-1.779993	0.618171
C	0.380116	-4.191640	0.298464
H	-0.437539	-0.627178	-0.809700
H	-1.506578	-1.011566	2.021475
H	-2.358865	-1.506634	0.566491
H	0.964395	1.177214	0.221700
H	0.392561	0.688036	1.815076
H	-2.602632	0.820263	1.847514
H	-2.376065	3.366961	-2.364315
H	-4.098052	2.703399	1.507565
H	0.014152	-2.687757	3.007358
H	3.565658	-2.178878	1.630762
H	0.741365	-4.956945	-0.370017

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	1.733309
Cl2	C21	1.728103
F3	C17	1.356873
F4	C17	1.358048
F5	C22	1.351741
F6	C22	1.350931
O7	C13	1.435426
O7	C17	1.332256
N8	N9	1.334198
N8	C12	1.443469
N8	C20	1.330342
N9	C23	1.307272
N10	C20	1.311113
N10	C23	1.345187
C11	C12	1.531356
C11	H24	1.092308
C11	C14	1.509901
C11	C13	1.525090
C12	H25	1.089268
C12	H26	1.089912
C13	H28	1.092067
C13	H27	1.091167
C14	C16	1.392506
C14	C15	1.394864
C15	C18	1.385658
C16	C19	1.384756
C16	H29	1.081393
C17	C22	1.528390
C18	H30	1.080848
C18	C21	1.383987
C19	C21	1.383444
C19	H31	1.080625
C20	H32	1.078784
C22	H33	1.089359
C23	H34	1.078452

Solvation input


CPCM Dielectric	-0.03506093Eh
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	-2061.43104078	Eh
Nuclear Repulsion	2347.14858955	Eh
Electronic Energy	-4408.57963033	Eh
One Electron Energy	-7506.24640084	Eh
Two Electron Energy	3097.66677051	Eh
Potential Energy	-4117.31470305	Eh
Kinetic Energy	2055.88366227	Eh
Virial Ratio	2.00269829
Dispersion correction	-0.019050487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.93218	12.10008	-1.83210
y	-8.33406	9.56470	1.23064
z	12.44919	-10.31726	2.13193
μ [Debye]			7.79971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43104078	Eh
Final Single Point Energy	-2061.45009127
CPCM Dielectric	-0.03506093	Eh
Nuclear Repulsion	2347.14858955	Eh
Dispersion correction	-0.019050487	Eh

Report data

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