fenbuconazole_CONF9_gas

Title:	fenbuconazole_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209247
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF9_gas
Cl	5.112256	0.740345	-0.269593
N	-3.456368	0.694569	0.471258
N	-4.499563	0.208132	-0.209949
N	-4.149628	2.358275	-0.740851
N	-2.404980	-2.534428	-1.150282
C	-1.500386	-0.853340	0.635188
C	-0.793617	-1.728722	1.698143
C	-2.690342	-0.148845	1.339520
C	-0.618321	0.210949	-0.005377
C	0.352916	-2.619711	1.208496
C	1.593241	-1.861817	0.825818
C	-2.024305	-1.768173	-0.382644
C	0.205119	0.999267	0.794158
C	-0.674788	0.475950	-1.367588
C	1.898090	-1.598639	-0.504173
C	2.433368	-1.347768	1.807585
C	0.984242	1.999381	0.238853
C	0.097329	1.486095	-1.923870
C	-3.256558	1.980282	0.133783
C	0.936174	2.244919	-1.126148
C	2.979630	-0.806029	-0.849652
C	3.524007	-0.558103	1.482294
C	-4.883318	1.238188	-0.920622
C	3.780573	-0.279528	0.149806
H	-1.556760	-2.371284	2.145504
H	-0.436372	-1.082657	2.504100
H	-3.367030	-0.886111	1.770269
H	-2.287783	0.456763	2.152685
H	0.010409	-3.237773	0.375736
H	0.587299	-3.313997	2.019303
H	0.268990	0.826051	1.860845
H	-1.321541	-0.105926	-2.011669
H	1.266886	-1.997548	-1.288576
H	2.231590	-1.557842	2.852134
H	1.638780	2.581534	0.873480
H	0.038147	1.675969	-2.987201
H	-2.460133	2.582636	0.543770
H	1.547880	3.024032	-1.560643
H	3.189981	-0.590397	-1.887710
H	4.166665	-0.160870	2.255916
H	-5.727797	1.183786	-1.589177

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	1.728993
N2	C8	1.432488
N2	C19	1.344199
N2	N3	1.337505
N3	C23	1.308946
N4	C23	1.351005
N4	C19	1.305924
N5	C12	1.149490
C6	C8	1.551899
C6	C7	1.547801
C6	C9	1.523507
C6	C12	1.465398
C7	C10	1.532369
C7	H25	1.093346
C7	H26	1.092973
C8	H28	1.090895
C8	H27	1.089501
C9	C13	1.392392
C9	C14	1.388896
C10	C11	1.503081
C10	H30	1.092875
C10	H29	1.092154
C11	C16	1.390657
C11	C15	1.389630
C13	C17	1.384061
C13	H31	1.082545
C14	C18	1.387807
C14	H32	1.082455
C15	C21	1.384671
C15	H33	1.082975
C16	C22	1.385236
C16	H34	1.084402
C17	C20	1.387742
C17	H35	1.081699
C18	C20	1.384137
C18	H36	1.081771
C19	H37	1.079450
C20	H38	1.081659
C21	C24	1.384785
C21	H39	1.080883
C22	C24	1.385263
C22	H40	1.081339
C23	H41	1.078457

Total SCF energy

	Value	Units
Total Energy	-1413.50740447	Eh
Nuclear Repulsion	2164.69019783	Eh
Electronic Energy	-3578.19760229	Eh
One Electron Energy	-6228.95642497	Eh
Two Electron Energy	2650.75882268	Eh
Potential Energy	-2822.27582308	Eh
Kinetic Energy	1408.76841862	Eh
Virial Ratio	2.00336392
Dispersion correction	-0.027738004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.18553	10.16566	0.98014
y	-3.69987	3.93166	0.23179
z	7.25358	-5.59100	1.66258
μ [Debye]			4.94089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.50740447	Eh
Final Single Point Energy	-1413.53514247
Nuclear Repulsion	2164.69019783	Eh
Dispersion correction	-0.027738004	Eh

Report data

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