fenbuconazole_CONF95_water

Title:	fenbuconazole_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437622
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_CONF95_water
Cl	5.060984	-0.148224	3.841085
N	-3.253174	0.854482	0.432089
N	-4.334464	0.073457	0.523605
N	-3.740445	0.832935	2.550355
N	-2.493684	-2.378805	-0.940098
C	-1.473924	0.021165	-1.131436
C	-0.335159	0.092139	-0.089490
C	-2.579000	1.063399	-0.823759
C	-0.962797	0.295915	-2.542315
C	0.827753	-0.855026	-0.378524
C	1.902446	-0.704504	0.660406
C	-2.059643	-1.318210	-1.047245
C	-1.198885	-0.570903	-3.602807
C	-0.244110	1.466751	-2.779349
C	2.965561	0.172005	0.464320
C	1.835832	-1.403641	1.862504
C	-0.717132	-0.281086	-4.873162
C	0.235289	1.755912	-4.047292
C	-2.912477	1.292924	1.646117
C	0.003145	0.880717	-5.100013
C	3.941323	0.349444	1.434272
C	2.800406	-1.239909	2.845200
C	-4.585296	0.095269	1.805481
C	3.847524	-0.360517	2.620180
H	-0.737984	-0.130150	0.901252
H	0.027004	1.121817	-0.052744
H	-2.127888	2.054705	-0.809472
H	-3.329343	1.052687	-1.611141
H	1.241202	-0.648839	-1.367408
H	0.472332	-1.888483	-0.393847
H	-1.757140	-1.486589	-3.457639
H	-0.042232	2.165631	-1.977111
H	3.042927	0.727181	-0.462703
H	1.020272	-2.094138	2.040540
H	-0.907065	-0.972376	-5.683263
H	0.794638	2.667331	-4.210345
H	-2.076295	1.951313	1.819864
H	0.382207	1.103733	-6.088299
H	4.762867	1.031106	1.261521
H	2.733243	-1.794519	3.771060
H	-5.422129	-0.441887	2.222689

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	1.734406
N2	C19	1.334979
N2	C8	1.440594
N2	N3	1.336998
N3	C23	1.306368
N4	C19	1.309491
N4	C23	1.346388
N5	C12	1.150971
C6	C7	1.545145
C6	C12	1.464268
C6	C9	1.525555
C6	C8	1.549874
C7	H25	1.092360
C7	C10	1.527425
C7	H26	1.092131
C8	H27	1.089217
C8	H28	1.087704
C9	C14	1.394114
C9	C13	1.389876
C10	H29	1.091487
C10	H30	1.092974
C10	C11	1.502331
C11	C15	1.391737
C11	C16	1.392218
C13	C17	1.389202
C13	H31	1.082221
C14	H32	1.082947
C14	C18	1.386044
C15	C21	1.387229
C15	H33	1.083318
C16	H34	1.083338
C16	C22	1.386688
C17	H35	1.081767
C17	C20	1.385657
C18	C20	1.388553
C18	H36	1.081731
C19	H37	1.078362
C20	H38	1.081727
C21	H39	1.081407
C21	C24	1.385359
C22	C24	1.385792
C22	H40	1.081351
C23	H41	1.078373

Solvation input


CPCM Dielectric	-0.04081486Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1413.53409721	Eh
Nuclear Repulsion	2011.81124280	Eh
Electronic Energy	-3425.34534000	Eh
One Electron Energy	-5922.69162738	Eh
Two Electron Energy	2497.34628738	Eh
Potential Energy	-2822.28648527	Eh
Kinetic Energy	1408.75238806	Eh
Virial Ratio	2.00339429
Dispersion correction	-0.021392278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.64704	9.90654	1.25951
y	4.35940	-2.01522	2.34419
z	-18.40352	16.32127	-2.08224
μ [Debye]			8.58861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53409721	Eh
Final Single Point Energy	-1413.55548949
CPCM Dielectric	-0.04081486	Eh
Nuclear Repulsion	2011.8112428	Eh
Dispersion correction	-0.021392278	Eh

Report data

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