tetraconazole_CONF368_octanol

Title:	tetraconazole_CONF368_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433229
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_CONF368_octanol
Cl	-1.484017	1.218249	-3.048061
Cl	-5.040415	2.912042	0.561645
F	3.819128	0.882932	0.997594
F	3.225868	-1.000661	1.868215
F	5.686149	-1.045080	0.723432
F	4.834861	-0.452848	-1.199948
O	2.353723	-0.397077	-0.097748
N	-0.746328	-2.175357	0.149910
N	-2.066878	-2.280869	0.309943
N	-0.994704	-3.272060	2.006778
C	0.101073	0.013736	-0.700365
C	-0.173067	-1.472584	-0.974049
C	1.160644	0.248221	0.366955
C	-1.171700	0.758487	-0.384362
C	-1.959583	1.327318	-1.384420
C	-1.644544	0.870563	0.921255
C	3.439397	-0.377441	0.680484
C	-3.145281	1.990860	-1.110071
C	-2.824533	1.524549	1.229847
C	-0.119690	-2.768542	1.170602
C	-3.565948	2.083801	0.204604
C	4.575258	-1.100756	-0.043242
C	-2.168887	-2.942629	1.434144
H	0.513371	0.406944	-1.632514
H	-0.864347	-1.572369	-1.808303
H	0.745492	-1.980303	-1.262500
H	1.327128	1.320922	0.480812
H	0.874684	-0.155700	1.340106
H	-1.086108	0.438784	1.740904
H	-3.727078	2.425832	-1.910692
H	-3.155126	1.589428	2.257013
H	0.955207	-2.821168	1.252543
H	4.330135	-2.142377	-0.254662
H	-3.127732	-3.207326	1.852458

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	1.733713
Cl2	C21	1.728443
F3	C17	1.353992
F4	C17	1.358198
F5	C22	1.350914
F6	C22	1.350980
O7	C13	1.433805
O7	C17	1.335934
N8	C12	1.444231
N8	N9	1.334390
N8	C20	1.336546
N9	C23	1.308495
N10	C23	1.347271
N10	C20	1.310866
C11	C12	1.535970
C11	H24	1.092476
C11	C13	1.522119
C11	C14	1.508132
C12	H26	1.088455
C12	H25	1.088028
C13	H27	1.091498
C13	H28	1.091764
C14	C16	1.393118
C14	C15	1.394433
C15	C18	1.386158
C16	C19	1.383944
C16	H29	1.081715
C17	C22	1.528772
C18	C21	1.383463
C18	H30	1.081056
C19	C21	1.383323
C19	H31	1.081005
C20	H32	1.079299
C22	H33	1.090760
C23	H34	1.079090

Solvation input


CPCM Dielectric	-0.02731635Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44110037	Eh
Nuclear Repulsion	2314.85685836	Eh
Electronic Energy	-4376.29795873	Eh
One Electron Energy	-7440.80434827	Eh
Two Electron Energy	3064.50638954	Eh
Potential Energy	-4117.28803913	Eh
Kinetic Energy	2055.84693876	Eh
Virial Ratio	2.00272110
Dispersion correction	-0.019038944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.45039	10.80006	0.34968
y	-9.41112	9.32565	-0.08546
z	2.96532	-3.60029	-0.63498
μ [Debye]			1.85530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44110037	Eh
Final Single Point Energy	-2061.46013932
CPCM Dielectric	-0.02731635	Eh
Nuclear Repulsion	2314.85685836	Eh
Dispersion correction	-0.019038944	Eh

Report data

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