fenbuconazole_CONF11_gas

Title:	fenbuconazole_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437694
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF11_gas
Cl	5.113365	-2.608343	-0.312654
N	-3.536479	0.271936	-0.199813
N	-4.090842	0.391846	1.012267
N	-4.865865	1.984154	-0.362790
N	0.265534	-2.283674	-1.130847
C	-1.100720	-0.344626	-0.030723
C	-0.985913	-0.417858	1.509225
C	-2.547183	-0.725965	-0.485693
C	-0.732943	1.013933	-0.607003
C	0.324248	0.103890	2.105166
C	1.554042	-0.550815	1.543814
C	-0.276630	-1.405080	-0.624365
C	-1.178642	2.174224	0.022817
C	-0.016402	1.133942	-1.793365
C	2.358979	0.110806	0.623775
C	1.889448	-1.854383	1.896234
C	-0.911133	3.421592	-0.518259
C	0.252289	2.382939	-2.334620
C	-4.007589	1.237102	-1.005229
C	-0.193530	3.531133	-1.699625
C	3.454370	-0.513559	0.048477
C	2.978380	-2.493770	1.331928
C	-4.880528	1.428103	0.866419
C	3.753088	-1.817643	0.402211
H	-1.133388	-1.461182	1.800662
H	-1.820908	0.127320	1.950289
H	-2.545392	-0.890529	-1.563124
H	-2.846332	-1.657811	-0.005724
H	0.274983	-0.058947	3.184939
H	0.390447	1.184114	1.966239
H	-1.742787	2.117260	0.945500
H	0.353135	0.250739	-2.299010
H	2.124250	1.129319	0.339865
H	1.282874	-2.390189	2.617242
H	-1.270047	4.308815	-0.014265
H	0.816052	2.454232	-3.255317
H	-3.694612	1.352164	-2.031738
H	0.016339	4.504923	-2.121512
H	4.068836	0.010421	-0.670389
H	3.222882	-3.510118	1.607407
H	-5.496145	1.791486	1.674227

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	C24	1.728176
N2	C8	1.433960
N2	N3	1.338221
N2	C19	1.342455
N3	C23	1.310994
N4	C19	1.306695
N4	C23	1.349208
N5	C12	1.149954
C6	C9	1.520869
C6	C12	1.468366
C6	C8	1.563545
C6	C7	1.545957
C7	H25	1.093256
C7	H26	1.090400
C7	C10	1.530976
C8	H28	1.090045
C8	H27	1.089928
C9	C13	1.393412
C9	C14	1.391146
C10	H30	1.091131
C10	C11	1.502048
C10	H29	1.093093
C11	C16	1.391397
C11	C15	1.390014
C13	H31	1.082981
C13	C17	1.385731
C14	H32	1.082720
C14	C18	1.387496
C15	H33	1.083084
C15	C21	1.385886
C16	H34	1.083915
C16	C22	1.383123
C17	C20	1.386571
C17	H35	1.081663
C18	C20	1.385757
C18	H36	1.081940
C19	H37	1.079312
C20	H38	1.081804
C21	H39	1.081153
C21	C24	1.383834
C22	C24	1.386252
C22	H40	1.081033
C23	H41	1.078696

Total SCF energy

	Value	Units
Total Energy	-1413.50954423	Eh
Nuclear Repulsion	2123.40558485	Eh
Electronic Energy	-3536.91512909	Eh
One Electron Energy	-6146.58720187	Eh
Two Electron Energy	2609.67207279	Eh
Potential Energy	-2822.26323203	Eh
Kinetic Energy	1408.75368780	Eh
Virial Ratio	2.00337593
Dispersion correction	-0.025903704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.38140	13.88110	-0.50030
y	12.23566	-11.28525	0.95041
z	4.34867	-4.07603	0.27264
μ [Debye]			2.81660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.50954423	Eh
Final Single Point Energy	-1413.53544794
Nuclear Repulsion	2123.40558485	Eh
Dispersion correction	-0.025903704	Eh

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