fenbuconazole_CONF6_gas

Title:	fenbuconazole_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466500
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_CONF6_gas
Cl	-5.381859	0.768485	-0.415263
N	0.445985	1.369049	0.268678
N	-0.591932	1.381335	1.115462
N	0.804130	2.918647	1.773117
N	1.413416	-2.067032	-2.826784
C	1.421172	-0.799528	-0.541250
C	0.830339	-1.743019	0.534867
C	0.557069	0.457287	-0.857350
C	2.822771	-0.309308	-0.179952
C	-0.407099	-2.569183	0.163581
C	-1.674245	-1.775794	0.010521
C	1.452179	-1.522084	-1.815689
C	3.687989	0.120633	-1.184192
C	3.222161	-0.186332	1.147722
C	-2.228369	-1.518251	-1.240160
C	-2.328369	-1.265097	1.133520
C	4.923746	0.661767	-0.866917
C	4.460352	0.356624	1.463888
C	1.279195	2.311574	0.700347
C	5.312390	0.785455	0.459574
C	-3.367341	-0.737148	-1.379014
C	-3.472829	-0.484827	1.011853
C	-0.349813	2.327858	2.012456
C	-3.980442	-0.207761	-0.253164
H	0.626066	-1.171500	1.444447
H	1.626851	-2.440479	0.799605
H	1.023393	1.018301	-1.666062
H	-0.448971	0.198730	-1.181529
H	-0.540693	-3.304127	0.960662
H	-0.214175	-3.149234	-0.740293
H	3.416645	0.013492	-2.228264
H	2.589047	-0.524013	1.957093
H	-1.371656	0.720094	1.026727
H	-1.965829	-1.512861	2.126229
H	5.588616	0.975160	-1.660143
H	4.758537	0.435827	2.500459
H	2.212568	2.532937	0.204014
H	6.279171	1.202096	0.706734
H	-3.782367	-0.550037	-2.360013
H	-3.989330	-0.127421	1.893351
H	-1.031768	2.562844	2.815232
H	-1.765163	-1.934434	-2.127598

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	1.715605
N2	C8	1.453131
N2	N3	1.339577
N2	C19	1.330011
N3	H33	1.026198
N3	C23	1.326320
N4	C19	1.321007
N4	C23	1.318294
N5	C12	1.149254
C6	C9	1.528179
C6	C12	1.465348
C6	C7	1.548317
C6	C8	1.557619
C7	H25	1.093479
C7	H26	1.091315
C7	C10	1.533510
C8	H28	1.088145
C8	H27	1.089133
C9	C14	1.391889
C9	C13	1.393538
C10	C11	1.502848
C10	H29	1.092396
C10	H30	1.091177
C11	C16	1.396358
C11	C15	1.391972
C13	H31	1.084063
C13	C17	1.385852
C14	C18	1.388481
C14	H32	1.081639
C15	H42	1.084119
C15	C21	1.388042
C16	C22	1.390472
C16	H34	1.085492
C17	C20	1.387776
C17	H35	1.081423
C18	C20	1.385103
C18	H36	1.081511
C19	H37	1.080062
C20	H38	1.081362
C21	H39	1.081488
C21	C24	1.386969
C22	C24	1.390937
C22	H40	1.082382
C23	H41	1.079227

Total SCF energy

	Value	Units
Total Energy	-1413.87092238	Eh
Nuclear Repulsion	2152.60600743	Eh
Electronic Energy	-3566.47692980	Eh
One Electron Energy	-6181.18380490	Eh
Two Electron Energy	2614.70687509	Eh
Potential Energy	-2822.91762522	Eh
Kinetic Energy	1409.04670284	Eh
Virial Ratio	2.00342375

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	19.56167	-19.01920	0.54247
y	-5.72476	7.07263	1.34787
z	4.83343	-3.11018	1.72325
μ [Debye]			5.72926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.87092238	Eh
Dispersion correction	-0.02683576	Eh
Final Single Point Energy	-1413.89775814	Eh
Nuclear Repulsion	2152.60600743	Eh

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