tebuconazole_CONF20_water

Title:	tebuconazole_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433596
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF20_water
Cl	4.048090	3.350919	1.303178
O	-0.816827	-0.172179	1.014710
N	-1.291799	-2.802945	-0.216652
N	-0.227428	-2.968416	0.576996
N	-0.056905	-4.277479	-1.232031
C	-1.771257	-0.371078	-0.005983
C	-2.931659	0.637577	0.287480
C	-1.174291	-0.128328	-1.417793
C	-2.306828	-1.816897	0.084233
C	-2.382948	2.068743	0.358260
C	-4.003005	0.583681	-0.805457
C	-3.601790	0.340381	1.634768
C	0.323592	-0.385227	-1.615485
C	1.244207	0.549453	-0.877277
C	-1.169359	-3.579890	-1.290179
C	1.155068	1.929084	-1.046561
C	2.233091	0.058591	-0.030396
C	0.482315	-3.857336	-0.075410
C	2.009460	2.795459	-0.383182
C	3.100635	0.907300	0.642479
C	2.976808	2.274485	0.462410
H	-1.367110	0.898661	-1.728855
H	-1.715180	-0.739849	-2.145384
H	-2.683958	-2.031381	1.082535
H	-3.119246	-1.982103	-0.619905
H	-1.619529	2.181516	1.126956
H	-3.195534	2.756749	0.600203
H	-1.954568	2.409388	-0.585008
H	-4.789520	1.307993	-0.585558
H	-4.487108	-0.391926	-0.874025
H	-3.610403	0.830238	-1.792605
H	-4.352109	1.104912	1.844245
H	-4.123928	-0.617225	1.651958
H	-2.888122	0.350791	2.458364
H	0.514174	-0.274439	-2.686758
H	0.603121	-1.413849	-1.386168
H	-0.219866	-0.931695	1.048473
H	-1.910282	-3.618872	-2.072813
H	0.406413	2.347339	-1.708275
H	2.331245	-1.010897	0.117399
H	1.422372	-4.221582	0.307707
H	1.920939	3.863769	-0.527391
H	3.857896	0.502926	1.300355

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	C21	1.735870
O2	H37	0.966627
O2	C6	1.411493
N3	C9	1.446757
N3	C15	1.330825
N3	N4	1.337962
N4	C18	1.311315
N5	C18	1.343522
N5	C15	1.314369
C6	C8	1.551935
C6	C9	1.544464
C6	C7	1.565260
C7	C10	1.534383
C7	C11	1.531404
C7	C12	1.533814
C8	C13	1.532558
C8	H23	1.093576
C8	H22	1.090250
C9	H24	1.088502
C9	H25	1.087716
C10	H26	1.089229
C10	H27	1.091872
C10	H28	1.090552
C11	H31	1.090591
C11	H29	1.091599
C11	H30	1.091268
C12	H34	1.089835
C12	H33	1.090840
C12	H32	1.091498
C13	H35	1.093719
C13	H36	1.090315
C13	C14	1.505360
C14	C17	1.391418
C14	C16	1.392833
C15	H38	1.078426
C16	H39	1.083184
C16	C19	1.385880
C17	C20	1.387696
C17	H40	1.084104
C18	H41	1.078499
C19	H42	1.081628
C19	C21	1.386435
C20	H43	1.081556
C20	C21	1.384541

Solvation input


CPCM Dielectric	-0.03054588Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.72718393	Eh
Nuclear Repulsion	1896.92526196	Eh
Electronic Energy	-3219.65244589	Eh
One Electron Energy	-5575.74676928	Eh
Two Electron Energy	2356.09432339	Eh
Potential Energy	-2640.92404088	Eh
Kinetic Energy	1318.19685695	Eh
Virial Ratio	2.00343676
Dispersion correction	-0.025921606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.97676	32.62769	-2.34907
y	-3.36167	2.90330	-0.45837
z	-6.34417	5.04778	-1.29639
μ [Debye]			6.91857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72718393	Eh
Final Single Point Energy	-1322.75310554
CPCM Dielectric	-0.03054588	Eh
Nuclear Repulsion	1896.92526196	Eh
Dispersion correction	-0.025921606	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License