tebuconazole_CONF155_water

Title:	tebuconazole_CONF155_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433601
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_CONF155_water
Cl	5.102707	2.782567	-1.085027
O	-2.428245	-0.502796	1.717496
N	-1.298098	-2.596179	0.003422
N	-0.248499	-2.703929	-0.815700
N	0.121509	-3.843817	1.080386
C	-2.383419	-0.364916	0.310112
C	-3.602463	0.483960	-0.196219
C	-1.044690	0.323248	-0.038293
C	-2.442708	-1.773129	-0.315678
C	-3.668698	1.816530	0.558711
C	-3.489880	0.776288	-1.695333
C	-4.931981	-0.244842	0.045582
C	0.085018	0.172234	0.987321
C	1.343723	0.817474	0.478544
C	-1.059623	-3.271754	1.126183
C	1.566898	2.180767	0.657233
C	2.305354	0.079793	-0.206505
C	0.571536	-3.456977	-0.127086
C	2.714981	2.794549	0.178861
C	3.461999	0.673045	-0.690947
C	3.656363	2.030243	-0.491974
H	-1.202658	1.393909	-0.176265
H	-0.697677	-0.039973	-1.008030
H	-3.325345	-2.309223	0.032850
H	-2.503259	-1.724357	-1.400146
H	-3.772636	1.678133	1.634986
H	-4.537595	2.384052	0.220276
H	-2.795511	2.447229	0.387098
H	-4.323909	1.405875	-2.010719
H	-3.531160	-0.127267	-2.305644
H	-2.573657	1.309096	-1.951427
H	-5.760520	0.402713	-0.245310
H	-5.030522	-1.159537	-0.539242
H	-5.098891	-0.498785	1.095327
H	0.288433	-0.872646	1.222150
H	-0.203726	0.649321	1.924610
H	-3.277855	-0.880598	1.968602
H	-1.768997	-3.340715	1.934753
H	0.837142	2.780132	1.188653
H	2.157444	-0.981898	-0.362756
H	1.530890	-3.753276	-0.521945
H	2.872334	3.853230	0.334487
H	4.200658	0.080073	-1.212991

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	1.734824
O2	C6	1.414832
O2	H37	0.963133
N3	C9	1.445465
N3	C15	1.331865
N3	N4	1.335750
N4	C18	1.309094
N5	C15	1.313174
N5	C18	1.345421
C6	C9	1.542139
C6	C7	1.569404
C6	C8	1.545041
C7	C12	1.535330
C7	C10	1.532987
C7	C11	1.531494
C8	H22	1.091011
C8	C13	1.533274
C8	H23	1.092125
C9	H25	1.087252
C9	H24	1.089916
C10	H28	1.090728
C10	H27	1.091605
C10	H26	1.090103
C11	H30	1.091144
C11	H31	1.090382
C11	H29	1.091537
C12	H32	1.091065
C12	H33	1.090136
C12	H34	1.092845
C13	C14	1.503172
C13	H36	1.090640
C13	H35	1.090090
C14	C16	1.392948
C14	C17	1.392192
C15	H38	1.077846
C16	H39	1.083600
C16	C19	1.386962
C17	H40	1.083273
C17	C20	1.387249
C18	H41	1.078919
C19	H42	1.081566
C19	C21	1.385779
C20	C21	1.385408
C20	H43	1.081556

Solvation input


CPCM Dielectric	-0.03293278Eh
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	-1322.72976309	Eh
Nuclear Repulsion	1846.19037123	Eh
Electronic Energy	-3168.92013433	Eh
One Electron Energy	-5474.24529046	Eh
Two Electron Energy	2305.32515613	Eh
Potential Energy	-2640.92800901	Eh
Kinetic Energy	1318.19824592	Eh
Virial Ratio	2.00343766
Dispersion correction	-0.024331774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.03991	39.70856	-3.33135
y	-1.37146	1.59770	0.22624
z	1.68274	-1.71701	-0.03426
μ [Debye]			8.48757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72976309	Eh
Final Single Point Energy	-1322.75409487
CPCM Dielectric	-0.03293278	Eh
Nuclear Repulsion	1846.19037123	Eh
Dispersion correction	-0.024331774	Eh

Report data

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