fenbuconazole_CONF12_gas

Title:	fenbuconazole_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466491
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_CONF12_gas
Cl	-3.894107	-1.586185	2.960399
N	2.216231	2.294546	-1.451414
N	2.103159	2.794377	-0.212372
N	4.177621	3.039243	-0.824797
N	3.009324	-1.091443	-2.201884
C	0.821739	0.232440	-1.669155
C	-0.330898	-0.329487	-2.536185
C	1.117695	1.668167	-2.171380
C	0.533235	0.288558	-0.173850
C	-0.795243	-1.745965	-2.181772
C	-1.606963	-1.807696	-0.916400
C	2.031603	-0.544292	-1.945135
C	-0.611062	0.954152	0.269444
C	1.414351	-0.233658	0.764787
C	-1.099797	-2.381756	0.242047
C	-2.874743	-1.235807	-0.869029
C	-0.875789	1.071270	1.624819
C	1.152335	-0.105729	2.123363
C	3.492179	2.456662	-1.790113
C	0.009633	0.544016	2.557477
C	-1.803895	-2.333842	1.434007
C	-3.594782	-1.180394	0.312608
C	3.304167	3.230688	0.143354
C	-3.041197	-1.711406	1.467727
H	0.001894	-0.313055	-3.577493
H	-1.178098	0.358942	-2.476403
H	1.398588	1.667852	-3.224153
H	0.233236	2.296515	-2.066213
H	0.063737	-2.418950	-2.123701
H	-1.393777	-2.104169	-3.022529
H	-1.334795	1.345054	-0.435763
H	2.306255	-0.761501	0.451230
H	1.244916	2.684063	0.323126
H	-3.317027	-0.821784	-1.768730
H	-1.785918	1.555259	1.952180
H	1.842154	-0.529924	2.840493
H	3.883117	2.143625	-2.746728
H	-0.203483	0.627868	3.614349
H	-1.390654	-2.772910	2.331368
H	-4.579174	-0.733543	0.336400
H	3.503401	3.680384	1.103954
H	-0.130768	-2.865295	0.224234

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	1.723718
N2	C8	1.455157
N2	C19	1.330053
N2	N3	1.340836
N3	C23	1.326397
N3	H33	1.017599
N4	C23	1.317911
N4	C19	1.319495
N5	C12	1.149449
C6	C8	1.549559
C6	C9	1.523916
C6	C12	1.463984
C6	C7	1.547926
C7	H26	1.093278
C7	H25	1.093317
C7	C10	1.532199
C8	H28	1.090022
C8	H27	1.089602
C9	C14	1.389286
C9	C13	1.396045
C10	H30	1.092440
C10	C11	1.504615
C10	H29	1.092761
C11	C15	1.388799
C11	C16	1.391606
C13	C17	1.385943
C13	H31	1.083472
C14	C18	1.389513
C14	H32	1.082788
C15	C21	1.385214
C15	H42	1.083118
C16	C22	1.384844
C16	H34	1.084662
C17	C20	1.389899
C17	H35	1.081548
C18	C20	1.384338
C18	H36	1.081696
C19	H37	1.079786
C20	H38	1.081401
C21	H39	1.081113
C21	C24	1.385453
C22	H40	1.081328
C22	C24	1.386625
C23	H41	1.079200

Total SCF energy

	Value	Units
Total Energy	-1413.86843280	Eh
Nuclear Repulsion	2195.78216488	Eh
Electronic Energy	-3609.65059768	Eh
One Electron Energy	-6268.68061894	Eh
Two Electron Energy	2659.03002126	Eh
Potential Energy	-2822.94815053	Eh
Kinetic Energy	1409.07971773	Eh
Virial Ratio	2.00339847

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.00538	-3.28934	1.71604
y	4.67792	-0.91796	3.75996
z	-11.34394	10.14232	-1.20162
μ [Debye]			10.94037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.8684328	Eh
Dispersion correction	-0.02882037	Eh
Final Single Point Energy	-1413.89725317	Eh
Nuclear Repulsion	2195.78216488	Eh

Report data

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