fenbuconazole_CONF13_gas

Title:	fenbuconazole_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466492
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
fenbuconazole_CONF13_gas
Cl	-1.393497	-4.081910	2.790394
N	1.144769	3.221430	-0.700221
N	1.808730	2.970358	0.436985
N	3.203159	3.931520	-0.930586
N	0.921255	1.106164	-3.566614
C	-0.346796	1.310985	-1.292461
C	-1.844748	1.001402	-1.523305
C	-0.232582	2.815170	-0.934677
C	0.319839	0.503167	-0.185761
C	-2.169068	-0.441688	-1.923073
C	-2.018680	-1.423789	-0.794108
C	0.361746	1.149985	-2.563444
C	1.539631	-0.133625	-0.377210
C	-0.262114	0.480741	1.082349
C	-2.927955	-1.424092	0.258838
C	-0.951449	-2.311228	-0.743867
C	2.161048	-0.795094	0.674495
C	0.356500	-0.185300	2.129050
C	2.025051	3.802221	-1.510861
C	1.573458	-0.825039	1.927901
C	-2.752967	-2.246763	1.358948
C	-0.756755	-3.137546	0.350270
C	3.050859	3.403536	0.267298
C	-1.652284	-3.088700	1.406095
H	-2.204814	1.675049	-2.305731
H	-2.397809	1.262354	-0.617226
H	-0.610105	3.444354	-1.740246
H	-0.815926	3.038993	-0.041373
H	-1.558688	-0.739747	-2.779187
H	-3.200893	-0.446269	-2.281348
H	2.012590	-0.139442	-1.351287
H	-1.227196	0.940152	1.259589
H	1.392705	2.409837	1.177073
H	-0.247115	-2.353986	-1.565659
H	3.103083	-1.298759	0.504026
H	-0.125351	-0.224305	3.096535
H	1.771444	4.119670	-2.511345
H	2.048381	-1.354679	2.742388
H	-3.468755	-2.241062	2.169474
H	0.084959	-3.815244	0.382000
H	3.809571	3.320877	1.030348
H	-3.794934	-0.773152	0.226395

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.723288
N2	C8	1.455030
N2	N3	1.340567
N2	C19	1.330170
N3	C23	1.326394
N3	H33	1.017345
N4	C19	1.319612
N4	C23	1.317911
N5	C12	1.149487
C6	C8	1.550363
C6	C7	1.546929
C6	C12	1.464019
C6	C9	1.523731
C7	C10	1.532158
C7	H25	1.093452
C7	H26	1.093138
C8	H28	1.090128
C8	H27	1.089650
C9	C13	1.389262
C9	C14	1.395448
C10	H29	1.092856
C10	H30	1.092266
C10	C11	1.503895
C11	C16	1.388904
C11	C15	1.391214
C13	C17	1.389167
C13	H31	1.082844
C14	H32	1.083446
C14	C18	1.386318
C15	H42	1.084633
C15	C21	1.384793
C16	C22	1.384862
C16	H34	1.083170
C17	C20	1.384625
C17	H35	1.081743
C18	C20	1.389501
C18	H36	1.081540
C19	H37	1.079842
C20	H38	1.081415
C21	C24	1.386573
C21	H39	1.081359
C22	C24	1.385325
C22	H40	1.081094
C23	H41	1.079223

Total SCF energy

	Value	Units
Total Energy	-1413.86837131	Eh
Nuclear Repulsion	2198.35357281	Eh
Electronic Energy	-3612.22194412	Eh
One Electron Energy	-6273.82642260	Eh
Two Electron Energy	2661.60447848	Eh
Potential Energy	-2822.95468270	Eh
Kinetic Energy	1409.08631139	Eh
Virial Ratio	2.00339373

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.71791	3.70729	0.98938
y	11.90233	-7.66247	4.23987
z	-6.25623	6.91782	0.66159
μ [Debye]			11.19345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.86837131	Eh
Dispersion correction	-0.0288891	Eh
Final Single Point Energy	-1413.89726042	Eh
Nuclear Repulsion	2198.35357281	Eh

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