tetraconazole_CONF468_water

Title:	tetraconazole_CONF468_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205907
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_CONF468_water
Cl	-1.853854	-0.646073	-2.261053
Cl	-4.717954	3.268477	-0.035978
F	4.076656	1.279567	-0.219271
F	3.875453	0.453423	1.761230
F	6.025670	-0.480794	0.407883
F	4.741179	-1.212463	-1.199275
O	2.547519	-0.309399	0.133025
N	-1.103283	-2.193684	0.863875
N	-0.973421	-3.220274	0.019116
N	-3.124403	-2.948697	0.599553
C	0.176851	-0.255092	0.067333
C	0.007160	-1.320427	1.158185
C	1.430662	0.577798	0.292574
C	-1.042687	0.630371	0.004163
C	-2.008531	0.524803	-0.994701
C	-1.277717	1.569879	1.006926
C	3.766842	0.140650	0.445697
C	-3.138397	1.329268	-1.019794
C	-2.394913	2.385708	1.012638
C	-2.388116	-2.035133	1.182931
C	-3.316628	2.258996	-0.012264
C	4.790198	-0.947985	0.124855
C	-2.206183	-3.636988	-0.102927
H	0.301350	-0.767696	-0.888119
H	0.899299	-1.936732	1.245525
H	-0.169748	-0.859091	2.129890
H	1.477865	1.375846	-0.449606
H	1.442652	1.027246	1.287811
H	-0.573393	1.674990	1.822316
H	-3.867271	1.223880	-1.810975
H	-2.540335	3.104175	1.806676
H	-2.735361	-1.267864	1.856846
H	4.606057	-1.862268	0.688883
H	-2.453856	-4.486562	-0.719143

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	1.731624
Cl2	C21	1.727232
F3	C17	1.354732
F4	C17	1.356558
F5	C22	1.350838
F6	C22	1.351174
O7	C13	1.435250
O7	C17	1.336808
N8	C12	1.443011
N8	N9	1.335803
N8	C20	1.333316
N9	C23	1.306999
N10	C23	1.345493
N10	C20	1.310362
C11	C12	1.534175
C11	C13	1.521999
C11	C14	1.508412
C11	H24	1.091399
C12	H26	1.090109
C12	H25	1.087829
C13	H28	1.092082
C13	H27	1.090844
C14	C16	1.394076
C14	C15	1.393459
C15	C18	1.387224
C16	C19	1.383379
C16	H29	1.082581
C17	C22	1.528176
C18	C21	1.382489
C18	H30	1.080894
C19	C21	1.384210
C19	H31	1.080666
C20	H32	1.078630
C22	H33	1.089931
C23	H34	1.078351

Solvation input


CPCM Dielectric	-0.03504019Eh
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	-2061.43375942	Eh
Nuclear Repulsion	2309.81634096	Eh
Electronic Energy	-4371.25010038	Eh
One Electron Energy	-7430.97345410	Eh
Two Electron Energy	3059.72335372	Eh
Potential Energy	-4117.32308469	Eh
Kinetic Energy	2055.88932526	Eh
Virial Ratio	2.00269685
Dispersion correction	-0.018880592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.85649	12.11525	0.25876
y	-6.03443	7.06295	1.02851
z	8.92884	-7.18141	1.74743
μ [Debye]			5.19567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43375942	Eh
Final Single Point Energy	-2061.45264002
CPCM Dielectric	-0.03504019	Eh
Nuclear Repulsion	2309.81634096	Eh
Dispersion correction	-0.018880592	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License