fenbuconazole_CONF77_water

Title:	fenbuconazole_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466562
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_CONF77_water
Cl	-5.226565	-3.938814	2.479771
N	1.434803	3.358116	-0.691240
N	1.101817	4.043292	-1.801437
N	3.207964	4.313507	-1.323489
N	-0.115363	1.083600	-3.103058
C	0.541460	1.041272	-0.572124
C	-0.560795	0.232158	0.149177
C	0.477215	2.488741	-0.037658
C	1.929676	0.455395	-0.352928
C	-0.592634	-1.241052	-0.247450
C	-1.740230	-1.942865	0.418911
C	0.197475	1.063798	-1.995526
C	2.780368	0.135577	-1.403762
C	2.371895	0.262305	0.956031
C	-3.010406	-1.927206	-0.151021
C	-1.570856	-2.586891	1.640466
C	4.047369	-0.378871	-1.154230
C	3.636213	-0.246573	1.203440
C	2.708816	3.506632	-0.398917
C	4.478550	-0.572878	0.147793
C	-4.086794	-2.537902	0.473618
C	-2.634960	-3.204276	2.281587
C	2.196569	4.624954	-2.170608
C	-3.887165	-3.172292	1.689567
H	-1.524490	0.699168	-0.068468
H	-0.403831	0.325299	1.225653
H	-0.511291	2.916758	-0.189302
H	0.688709	2.489052	1.029439
H	0.346111	-1.721409	0.033642
H	-0.687394	-1.334479	-1.332223
H	2.469976	0.277552	-2.431065
H	1.733821	0.514033	1.794514
H	-3.165615	-1.432943	-1.102706
H	-0.591296	-2.612263	2.102546
H	4.693856	-0.626795	-1.985495
H	3.962836	-0.390658	2.224828
H	3.239919	3.081076	0.437404
H	5.464385	-0.974314	0.341883
H	-5.065987	-2.520368	0.014382
H	-2.484775	-3.703870	3.229184
H	2.304997	5.271903	-3.024531
H	4.167799	4.638598	-1.371509

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	1.733774
N2	C19	1.315530
N2	N3	1.346434
N2	C8	1.449123
N3	C23	1.293484
N4	C19	1.324775
N4	H42	1.014531
N4	C23	1.355555
N5	C12	1.151037
C6	C9	1.522643
C6	C12	1.464550
C6	C8	1.544328
C6	C7	1.545932
C7	H26	1.091840
C7	H25	1.092783
C7	C10	1.525999
C8	H27	1.087814
C8	H28	1.087854
C9	C13	1.389321
C9	C14	1.395068
C10	H29	1.091328
C10	H30	1.092905
C10	C11	1.501185
C11	C15	1.392270
C11	C16	1.391278
C13	C17	1.390041
C13	H31	1.082521
C14	H32	1.083309
C14	C18	1.385160
C15	C21	1.386266
C15	H33	1.083554
C16	H34	1.083374
C16	C22	1.387270
C17	C20	1.385215
C17	H35	1.081856
C18	C20	1.389387
C18	H36	1.081978
C19	H37	1.078240
C20	H38	1.081985
C21	C24	1.385942
C21	H39	1.081677
C22	C24	1.385470
C22	H40	1.081707
C23	H41	1.076793

Solvation input


CPCM Dielectric	-0.13626341Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1413.99029132	Eh
Nuclear Repulsion	2033.63142417	Eh
Electronic Energy	-3447.62171549	Eh
One Electron Energy	-5945.61685855	Eh
Two Electron Energy	2497.99514306	Eh
Potential Energy	-2823.01892950	Eh
Kinetic Energy	1409.02863818	Eh
Virial Ratio	2.00352133

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.97395	-14.00050	6.97344
y	10.11126	-2.82556	7.28570
z	-2.38762	2.70596	0.31834
μ [Debye]			25.64720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.99029132	Eh
Dispersion correction	-0.02266993	Eh
Final Single Point Energy	-1414.01296125	Eh
CPCM Dielectric	-0.13626341	Eh
Nuclear Repulsion	2033.63142417	Eh

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