fenbuconazole_CONF8_water

Title:	fenbuconazole_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437626
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_CONF8_water
Cl	5.451201	-0.086917	-0.105294
N	-3.801943	0.860929	0.255855
N	-4.113075	1.169204	1.519740
N	-5.830473	0.125458	0.519958
N	-2.485954	-2.234679	-0.788377
C	-1.433352	0.046747	-0.065443
C	-1.102469	-0.072624	1.439926
C	-2.510795	1.137451	-0.318695
C	-0.240373	0.422018	-0.941405
C	-0.132719	-1.188523	1.839031
C	1.286214	-0.975064	1.393895
C	-1.999179	-1.234584	-0.489746
C	0.591594	1.465687	-0.546117
C	0.010088	-0.211906	-2.152883
C	1.806978	-1.647016	0.293960
C	2.097676	-0.052712	2.048498
C	1.674392	1.837914	-1.325844
C	1.091410	0.165254	-2.937440
C	-4.832413	0.237663	-0.320130
C	1.933344	1.184441	-2.522447
C	3.085695	-1.384522	-0.171716
C	3.381345	0.220723	1.603433
C	-5.332089	0.710114	1.625641
C	3.858894	-0.442733	0.484984
H	-2.035103	-0.239434	1.978761
H	-0.727217	0.892180	1.786306
H	-2.149288	2.083811	0.079817
H	-2.647891	1.260972	-1.391793
H	-0.501128	-2.151169	1.475534
H	-0.163884	-1.250081	2.928885
H	0.416187	1.990777	0.383648
H	-0.624446	-1.018550	-2.498004
H	1.201303	-2.378259	-0.227262
H	1.720528	0.477200	2.915405
H	2.321099	2.638022	-0.991347
H	1.275654	-0.348328	-3.871822
H	-4.818627	-0.094142	-1.346216
H	2.783374	1.471566	-3.127095
H	3.465798	-1.903869	-1.040680
H	3.995278	0.946592	2.119203
H	-5.891416	0.806103	2.542789

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	1.735072
N2	C19	1.334949
N2	N3	1.337625
N2	C8	1.440012
N3	C23	1.306895
N4	C19	1.309374
N4	C23	1.346382
N5	C12	1.151660
C6	C12	1.463558
C6	C7	1.545920
C6	C9	1.526872
C6	C8	1.553916
C7	C10	1.531317
C7	H25	1.089943
C7	H26	1.091623
C8	H27	1.088621
C8	H28	1.088849
C9	C13	1.392001
C9	C14	1.390061
C10	C11	1.502359
C10	H29	1.092951
C10	H30	1.092036
C11	C16	1.392016
C11	C15	1.390170
C13	H31	1.082104
C13	C17	1.385272
C14	C18	1.388177
C14	H32	1.082782
C15	C21	1.385956
C15	H33	1.083158
C16	C22	1.385877
C16	H34	1.083778
C17	H35	1.081800
C17	C20	1.387783
C18	C20	1.385574
C18	H36	1.082027
C19	H37	1.078488
C20	H38	1.081939
C21	H39	1.081341
C21	C24	1.384218
C22	H40	1.081581
C22	C24	1.385336
C23	H41	1.078527

Solvation input


CPCM Dielectric	-0.03459754Eh
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	-1413.53082118	Eh
Nuclear Repulsion	2128.00674518	Eh
Electronic Energy	-3541.53756636	Eh
One Electron Energy	-6155.29723552	Eh
Two Electron Energy	2613.75966916	Eh
Potential Energy	-2822.30163190	Eh
Kinetic Energy	1408.77081072	Eh
Virial Ratio	2.00337884
Dispersion correction	-0.026519602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.74097	10.88722	1.14625
y	3.03149	-1.33120	1.70030
z	1.48403	-1.66796	-0.18393
μ [Debye]			5.23310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53082118	Eh
Final Single Point Energy	-1413.55734078
CPCM Dielectric	-0.03459754	Eh
Nuclear Repulsion	2128.00674518	Eh
Dispersion correction	-0.026519602	Eh

Report data

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