tebuconazole_CONF129_water

Title:	tebuconazole_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433605
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_CONF129_water
Cl	5.251887	2.707641	-1.011429
O	-2.502811	-0.458874	1.711719
N	-1.336696	-2.593187	0.014217
N	-1.076795	-2.986352	1.266540
N	0.591436	-3.592018	-0.101433
C	-2.432501	-0.375951	0.300446
C	-3.689747	0.437982	-0.150118
C	-1.125246	0.320048	-0.170021
C	-2.505283	-1.797236	-0.293501
C	-3.741972	1.779769	0.590977
C	-3.659711	0.717143	-1.655814
C	-4.986896	-0.315666	0.169228
C	0.052436	0.233666	0.792717
C	1.329919	0.859512	0.291324
C	-0.332459	-2.951010	-0.781861
C	1.427815	1.566179	-0.902725
C	2.482150	0.738473	1.070685
C	0.087268	-3.576566	1.143612
C	2.628376	2.136913	-1.310130
C	3.686699	1.299050	0.683665
C	3.749091	1.999292	-0.512525
H	-1.321959	1.378835	-0.344534
H	-0.839009	-0.081380	-1.146968
H	-3.373209	-2.333906	0.085636
H	-2.582840	-1.763654	-1.378039
H	-4.603846	2.352903	0.242544
H	-2.860673	2.398679	0.414527
H	-3.852225	1.654895	1.667907
H	-3.678891	-0.194917	-2.254752
H	-2.789015	1.297754	-1.962318
H	-4.541817	1.295361	-1.936610
H	-5.048856	-0.605763	1.218256
H	-5.844148	0.327169	-0.041140
H	-5.116288	-1.212629	-0.438667
H	0.283302	-0.797510	1.068564
H	-0.214648	0.726893	1.730587
H	-1.934216	-1.179484	2.016358
H	-0.321371	-2.745108	-1.840572
H	0.565842	1.687838	-1.544704
H	2.439012	0.192709	2.005905
H	0.586028	-4.019800	1.990935
H	2.677903	2.681987	-2.242907
H	4.563524	1.189536	1.307265

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	1.734664
O2	C6	1.415454
O2	H37	0.967153
N3	C9	1.447005
N3	C15	1.330515
N3	N4	1.338073
N4	C18	1.310918
N5	C15	1.314327
N5	C18	1.343340
C6	C8	1.553921
C6	C9	1.542116
C6	C7	1.564021
C7	C11	1.531651
C7	C10	1.533735
C7	C12	1.533807
C8	H23	1.094304
C8	C13	1.523569
C8	H22	1.090954
C9	H25	1.087826
C9	H24	1.088602
C10	H27	1.091271
C10	H26	1.092115
C10	H28	1.089737
C11	H29	1.091306
C11	H30	1.090489
C11	H31	1.091464
C12	H32	1.090163
C12	H34	1.091248
C12	H33	1.091958
C13	H36	1.092798
C13	H35	1.092115
C13	C14	1.508324
C14	C17	1.396313
C14	C16	1.390940
C15	H38	1.078604
C16	C19	1.390346
C16	H39	1.081636
C17	C20	1.383824
C17	H40	1.083677
C18	H41	1.078506
C19	C21	1.382431
C19	H42	1.081495
C20	C21	1.387480
C20	H43	1.081523

Solvation input


CPCM Dielectric	-0.03050710Eh
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	-1322.72947978	Eh
Nuclear Repulsion	1840.75411304	Eh
Electronic Energy	-3163.48359282	Eh
One Electron Energy	-5462.91670950	Eh
Two Electron Energy	2299.43311668	Eh
Potential Energy	-2640.91271998	Eh
Kinetic Energy	1318.18324020	Eh
Virial Ratio	2.00344887
Dispersion correction	-0.023616858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.44582	40.68931	-1.75651
y	-1.53928	1.46126	-0.07802
z	0.22799	-1.32433	-1.09634
μ [Debye]			5.26672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72947978	Eh
Final Single Point Energy	-1322.75309663
CPCM Dielectric	-0.0305071	Eh
Nuclear Repulsion	1840.75411304	Eh
Dispersion correction	-0.023616858	Eh

Report data

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