tetraconazole_CONF474_gas

Title:	tetraconazole_CONF474_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206258
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_CONF474_gas
Cl	-0.832925	0.884668	-2.830325
Cl	-3.527729	3.421654	1.021453
F	4.097053	-1.078788	0.702775
F	3.278020	-0.236473	-1.105828
F	3.045421	2.213386	0.113428
F	5.064193	1.383638	0.202225
O	2.027957	-0.252410	0.747717
N	-1.565053	-2.662724	-0.043438
N	-1.141431	-3.324107	1.038073
N	-3.341724	-2.923849	1.180964
C	0.201873	-1.015359	-0.649540
C	-0.645743	-2.229335	-1.062543
C	1.255490	-1.398292	0.384800
C	-0.694437	0.120310	-0.223637
C	-1.224131	1.019759	-1.146816
C	-1.096114	0.275637	1.100521
C	3.258576	-0.117899	0.241723
C	-2.089365	2.038268	-0.778777
C	-1.963706	1.276775	1.497776
C	-2.879546	-2.424172	0.063644
C	-2.452162	2.160258	0.550395
C	3.806055	1.247742	0.661204
C	-2.240455	-3.461164	1.741819
H	0.737965	-0.717754	-1.553094
H	-1.229668	-1.971042	-1.945993
H	-0.006657	-3.071939	-1.331177
H	0.817539	-1.782646	1.303678
H	1.880655	-2.200198	-0.015978
H	-0.731205	-0.407616	1.855758
H	-2.472926	2.723707	-1.520830
H	-2.257920	1.366106	2.533648
H	-3.445370	-1.892114	-0.685842
H	3.802751	1.356786	1.748737
H	-2.247501	-3.973935	2.690880

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	1.733636
Cl2	C21	1.723328
F3	C17	1.356068
F4	C17	1.352897
F5	C22	1.345768
F6	C22	1.346121
O7	C13	1.428797
O7	C17	1.337365
N8	C12	1.439282
N8	C20	1.340248
N8	N9	1.336619
N9	C23	1.312211
N10	C23	1.347612
N10	C20	1.308316
C11	C12	1.537128
C11	C13	1.525322
C11	C14	1.508148
C11	H24	1.091958
C12	H26	1.091135
C12	H25	1.090031
C13	H28	1.092935
C13	H27	1.088056
C14	C15	1.393501
C14	C16	1.392431
C15	C18	1.386161
C16	C19	1.383042
C16	H29	1.081839
C17	C22	1.529926
C18	C21	1.383185
C18	H30	1.080550
C19	C21	1.384436
C19	H31	1.080543
C20	H32	1.079339
C22	H33	1.092991
C23	H34	1.078750

Total SCF energy

	Value	Units
Total Energy	-2061.41586235	Eh
Nuclear Repulsion	2367.90522531	Eh
Electronic Energy	-4429.32108766	Eh
One Electron Energy	-7547.62157559	Eh
Two Electron Energy	3118.30048793	Eh
Potential Energy	-4117.27699673	Eh
Kinetic Energy	2055.86113438	Eh
Virial Ratio	2.00270190
Dispersion correction	-0.019524514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.34062	13.22792	-0.11270
y	-18.14499	17.79638	-0.34861
z	5.33248	-5.41425	-0.08177
μ [Debye]			0.95417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41586235	Eh
Final Single Point Energy	-2061.43538687
Nuclear Repulsion	2367.90522531	Eh
Dispersion correction	-0.019524514	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License