tetraconazole_CONF596_water

Title:	tetraconazole_CONF596_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433101
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_CONF596_water
Cl	-1.307057	-0.332965	-2.112325
Cl	-4.732505	3.219553	-0.081981
F	3.001600	0.061819	-1.041934
F	4.139301	1.353259	0.255713
F	5.532537	-0.789179	-0.616268
F	4.029860	-2.150473	0.196482
O	2.628101	-0.012941	1.165539
N	-0.997017	-2.154638	0.892340
N	-0.656271	-3.074840	-0.012884
N	-2.887884	-2.977101	0.205105
C	0.276677	-0.080529	0.553724
C	-0.015124	-1.272000	1.474294
C	1.422510	0.766026	1.103314
C	-0.963926	0.754977	0.362181
C	-1.740612	0.704186	-0.794261
C	-1.419002	1.582627	1.387783
C	3.541441	0.136686	0.200393
C	-2.896169	1.456501	-0.944129
C	-2.568025	2.344837	1.270990
C	-2.324491	-2.097746	0.997548
C	-3.295808	2.276465	0.095180
C	4.611654	-0.941364	0.361400
C	-1.818953	-3.538609	-0.388578
H	0.589498	-0.474815	-0.413221
H	0.886795	-1.853119	1.655707
H	-0.390909	-0.934958	2.440549
H	1.554581	1.666275	0.501348
H	1.235739	1.083111	2.128707
H	-0.869000	1.637234	2.318424
H	-3.473205	1.396697	-1.856162
H	-2.887091	2.977125	2.087441
H	-2.831496	-1.426672	1.673423
H	5.098832	-0.897161	1.335168
H	-1.900075	-4.325860	-1.121645

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	1.732324
Cl2	C21	1.727686
F3	C17	1.356617
F4	C17	1.356668
F5	C22	1.351673
F6	C22	1.351897
O7	C13	1.436701
O7	C17	1.337193
N8	N9	1.335032
N8	C20	1.332851
N8	C12	1.442856
N9	C23	1.306927
N10	C20	1.310970
N10	C23	1.345498
C11	C13	1.526970
C11	H24	1.090092
C11	C12	1.533688
C11	C14	1.507931
C12	H25	1.088149
C12	H26	1.090165
C13	H27	1.090988
C13	H28	1.089430
C14	C16	1.394259
C14	C15	1.393980
C15	C18	1.386993
C16	C19	1.383784
C16	H29	1.082394
C17	C22	1.527570
C18	C21	1.382829
C18	H30	1.080903
C19	H31	1.080825
C19	C21	1.384511
C20	H32	1.078982
C22	H33	1.089734
C23	H34	1.078764

Solvation input


CPCM Dielectric	-0.03651064Eh
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	-2061.43265433	Eh
Nuclear Repulsion	2351.34853694	Eh
Electronic Energy	-4412.78119127	Eh
One Electron Energy	-7514.68281181	Eh
Two Electron Energy	3101.90162054	Eh
Potential Energy	-4117.31140234	Eh
Kinetic Energy	2055.87874800	Eh
Virial Ratio	2.00270148
Dispersion correction	-0.019490877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.07551	10.56475	0.48924
y	-3.39852	5.11818	1.71966
z	14.04126	-11.29817	2.74309
μ [Debye]			8.32265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43265433	Eh
Final Single Point Energy	-2061.45214521
CPCM Dielectric	-0.03651064	Eh
Nuclear Repulsion	2351.34853694	Eh
Dispersion correction	-0.019490877	Eh

Report data

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