tetraconazole_CONF238_water

Title:	tetraconazole_CONF238_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433151
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_CONF238_water
Cl	-1.581422	1.237186	-2.982765
Cl	-4.983920	2.901647	0.786255
F	3.707382	0.499958	1.430762
F	3.181442	-1.591262	1.439039
F	5.710579	-1.103234	0.607634
F	4.975583	0.183380	-0.996183
O	2.411229	-0.291274	-0.206698
N	-0.755693	-2.164949	-0.030847
N	-2.075251	-2.183049	0.171748
N	-1.020324	-3.328753	1.787853
C	0.123791	0.063265	-0.715540
C	-0.154117	-1.398683	-1.096413
C	1.190814	0.208760	0.359739
C	-1.144249	0.785712	-0.337875
C	-1.982809	1.346054	-1.299662
C	-1.557351	0.889798	0.988047
C	3.437347	-0.542253	0.612176
C	-3.160459	1.998919	-0.972264
C	-2.727964	1.533338	1.350982
C	-0.144741	-2.845351	0.941145
C	-3.520313	2.087064	0.361037
C	4.669814	-0.882845	-0.224573
C	-2.181065	-2.890490	1.266154
H	0.530399	0.527448	-1.617781
H	-0.821321	-1.440359	-1.954477
H	0.768896	-1.895776	-1.390175
H	1.309387	1.261628	0.620571
H	0.941869	-0.340167	1.271231
H	-0.960531	0.455985	1.779208
H	-3.781759	2.429918	-1.744613
H	-3.013042	1.594670	2.391923
H	0.924225	-2.984133	0.980317
H	4.511439	-1.758500	-0.854153
H	-3.141714	-3.106318	1.706471

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	1.733724
Cl2	C21	1.728150
F3	C17	1.352481
F4	C17	1.360004
F5	C22	1.350678
F6	C22	1.351189
O7	C13	1.435374
O7	C17	1.336586
N8	C12	1.443776
N8	N9	1.335143
N8	C20	1.334533
N9	C23	1.307438
N10	C23	1.345944
N10	C20	1.310434
C11	C12	1.536095
C11	H24	1.093085
C11	C13	1.521819
C11	C14	1.507477
C12	H26	1.088738
C12	H25	1.087737
C13	H28	1.092754
C13	H27	1.091157
C14	C16	1.392680
C14	C15	1.393628
C15	C18	1.385742
C16	C19	1.384269
C16	H29	1.081815
C17	C22	1.528112
C18	C21	1.383819
C18	H30	1.080878
C19	C21	1.383626
C19	H31	1.081013
C20	H32	1.078649
C22	H33	1.090057
C23	H34	1.078567

Solvation input


CPCM Dielectric	-0.03126120Eh
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	-2061.43162253	Eh
Nuclear Repulsion	2320.82034987	Eh
Electronic Energy	-4382.25197240	Eh
One Electron Energy	-7452.76841417	Eh
Two Electron Energy	3070.51644178	Eh
Potential Energy	-4117.30456708	Eh
Kinetic Energy	2055.87294455	Eh
Virial Ratio	2.00270380
Dispersion correction	-0.019170005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.98983	10.52409	0.53426
y	-8.61883	8.66214	0.04330
z	1.67622	-2.59011	-0.91389
μ [Debye]			2.69299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43162253	Eh
Final Single Point Energy	-2061.45079253
CPCM Dielectric	-0.0312612	Eh
Nuclear Repulsion	2320.82034987	Eh
Dispersion correction	-0.019170005	Eh

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