tetraconazole_CONF90_water

Title:	tetraconazole_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205837
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_CONF90_water
Cl	-0.916398	1.204769	-2.777012
Cl	-4.992433	2.799481	0.283814
F	3.303237	0.738264	-0.521015
F	3.856643	0.646529	1.560225
F	5.683732	-0.459384	-0.110788
F	4.183495	-1.845346	-0.886578
O	2.326838	-0.786937	0.794804
N	-0.915223	-2.294275	0.211461
N	-0.464389	-2.823291	1.353661
N	-2.700127	-2.983703	1.245293
C	0.243699	-0.147418	-0.271118
C	-0.048168	-1.592727	-0.703474
C	1.109715	-0.049117	0.981510
C	-1.043191	0.623872	-0.122003
C	-1.653260	1.251539	-1.208436
C	-1.721832	0.683280	1.094369
C	3.451496	-0.122309	0.517443
C	-2.860471	1.922759	-1.099449
C	-2.929383	1.345795	1.237582
C	-2.244777	-2.385252	0.171449
C	-3.487695	1.964151	0.133370
C	4.553393	-1.131539	0.200731
C	-1.568033	-3.223286	1.931406
H	0.814540	0.289487	-1.092291
H	-0.535570	-1.588576	-1.677338
H	0.874445	-2.159031	-0.815143
H	1.302729	0.998281	1.220338
H	0.639205	-0.498543	1.852154
H	-1.309396	0.203474	1.972184
H	-3.301381	2.401027	-1.962649
H	-3.422635	1.370699	2.198858
H	-2.832824	-2.024072	-0.657598
H	4.745147	-1.806210	1.034905
H	-1.553820	-3.717761	2.889936

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	1.733662
Cl2	C21	1.727613
F3	C17	1.356820
F4	C17	1.357443
F5	C22	1.351482
F6	C22	1.352252
O7	C13	1.435488
O7	C17	1.335483
N8	C12	1.442588
N8	N9	1.337060
N8	C20	1.333264
N9	C23	1.308364
N10	C23	1.345284
N10	C20	1.310965
C11	C12	1.536566
C11	C13	1.526016
C11	C14	1.507717
C11	H24	1.091362
C12	H25	1.089031
C12	H26	1.088295
C13	H27	1.091483
C13	H28	1.086915
C14	C15	1.395165
C14	C16	1.394146
C15	C18	1.385559
C16	C19	1.384780
C16	H29	1.082070
C17	C22	1.527426
C18	C21	1.383823
C18	H30	1.080859
C19	C21	1.383243
C19	H31	1.080726
C20	H32	1.078689
C22	H33	1.089861
C23	H34	1.078651

Solvation input


CPCM Dielectric	-0.02910755Eh
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	-2061.43161442	Eh
Nuclear Repulsion	2337.74398730	Eh
Electronic Energy	-4399.17560172	Eh
One Electron Energy	-7486.96654914	Eh
Two Electron Energy	3087.79094742	Eh
Potential Energy	-4117.30417827	Eh
Kinetic Energy	2055.87256386	Eh
Virial Ratio	2.00270399
Dispersion correction	-0.019512733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.03390	11.93320	-0.10070
y	-10.50903	10.69809	0.18906
z	7.95005	-7.84262	0.10744
μ [Debye]			0.60912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43161442	Eh
Final Single Point Energy	-2061.45112715
CPCM Dielectric	-0.02910755	Eh
Nuclear Repulsion	2337.7439873	Eh
Dispersion correction	-0.019512733	Eh

Report data

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