imazalil_CONF40_gas

Title:	imazalil_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212615
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF40_gas
Cl	0.574372	0.282729	-2.887233
Cl	3.808627	-2.390584	0.426900
O	-1.175938	1.960135	0.782266
N	-2.417272	-0.667088	0.295138
N	-2.288240	-2.613800	1.327769
C	-0.950906	1.209209	-0.384819
C	-2.177766	0.339851	-0.701944
C	0.267352	0.344352	-0.187492
C	1.006125	-0.141560	-1.260748
C	0.655423	-0.055152	1.088026
C	-2.969017	-0.488454	1.535688
C	-2.017887	-1.962787	0.234607
C	-1.667806	3.254596	0.566671
C	2.097634	-0.977626	-1.088107
C	1.736428	-0.894329	1.289476
C	2.454712	-1.348314	0.196121
C	-2.883068	-1.703819	2.149693
C	-0.624978	4.243671	0.142682
C	0.682391	4.027867	0.124779
H	-0.785833	1.870504	-1.244397
H	-3.063797	0.971390	-0.800963
H	-2.033384	-0.152506	-1.664401
H	0.094596	0.291294	1.944461
H	-3.366539	0.457518	1.859113
H	-1.534736	-2.369087	-0.641943
H	-2.489547	3.259128	-0.165956
H	-2.112893	3.580518	1.511957
H	2.656664	-1.331942	-1.942197
H	2.012142	-1.198018	2.289142
H	-3.224356	-1.970915	3.137255
H	-1.013696	5.213180	-0.154133
H	1.368243	4.802471	-0.187883
H	1.120797	3.084031	0.421388

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	C9	1.735478
Cl2	C16	1.724144
O3	C6	1.405922
O3	C13	1.401444
N4	C7	1.437171
N4	C11	1.369415
N4	C12	1.357206
N5	C17	1.362881
N5	C12	1.300735
C6	C7	1.536729
C6	C8	1.507006
C6	H20	1.097012
C7	H21	1.092565
C7	H22	1.090681
C8	C10	1.391815
C8	C9	1.390602
C9	C14	1.385714
C10	C15	1.383247
C10	H23	1.080756
C11	C17	1.364369
C11	H24	1.075867
C12	H25	1.080210
C13	C18	1.498508
C13	H26	1.100918
C13	H27	1.094483
C14	C16	1.383530
C14	H28	1.080520
C15	C16	1.384724
C15	H29	1.080545
C17	H30	1.078470
C18	C19	1.325181
C18	H31	1.085886
C19	H33	1.082129
C19	H32	1.080815

Total SCF energy

	Value	Units
Total Energy	-1647.08094960	Eh
Nuclear Repulsion	1695.11790877	Eh
Electronic Energy	-3342.19885837	Eh
One Electron Energy	-5626.52856217	Eh
Two Electron Energy	2284.32970380	Eh
Potential Energy	-3289.70053078	Eh
Kinetic Energy	1642.61958118	Eh
Virial Ratio	2.00271601
Dispersion correction	-0.019063851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.72577	17.30041	-0.42536
y	18.41351	-16.54648	1.86703
z	7.52337	-8.08551	-0.56214
μ [Debye]			5.07260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.0809496	Eh
Final Single Point Energy	-1647.10001345
Nuclear Repulsion	1695.11790877	Eh
Dispersion correction	-0.019063851	Eh

Report data

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