imazalil_CONF11_gas

Title:	imazalil_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212639
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_CONF11_gas
Cl	-0.167449	-0.596327	-2.073144
Cl	4.085244	-2.228137	0.713338
O	-0.545199	2.560132	0.933446
N	-2.339911	-0.582944	0.535808
N	-2.371951	-2.747960	0.112815
C	-0.771317	1.320616	0.310686
C	-1.927558	0.678700	1.088201
C	0.461364	0.444059	0.356931
C	0.797580	-0.457103	-0.648158
C	1.286817	0.489533	1.477783
C	-3.260683	-0.774145	-0.459482
C	-1.834938	-1.806788	0.833108
C	0.220610	3.458710	0.171680
C	1.908269	-1.282908	-0.547676
C	2.400504	-0.320153	1.603121
C	2.702868	-1.206564	0.581228
C	-3.264253	-2.116057	-0.700231
C	-0.559890	4.190995	-0.877170
C	-1.880652	4.226392	-0.978918
H	-1.086895	1.459930	-0.730367
H	-1.632081	0.532630	2.129135
H	-2.779871	1.359680	1.089309
H	1.052089	1.186005	2.272511
H	-3.816492	0.040902	-0.891841
H	-1.079748	-1.944177	1.593119
H	0.645719	4.182646	0.873965
H	1.077841	2.954680	-0.295976
H	2.142540	-1.977973	-1.341072
H	3.025691	-0.264200	2.482964
H	-3.865462	-2.659342	-1.411686
H	0.045176	4.744920	-1.588433
H	-2.365521	4.790699	-1.762849
H	-2.527984	3.705031	-0.285909

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	1.726629
Cl2	C16	1.723957
O3	C6	1.405475
O3	C13	1.405060
N4	C7	1.437678
N4	C11	1.369299
N4	C12	1.356901
N5	C17	1.362552
N5	C12	1.301157
C6	C7	1.534105
C6	C8	1.513272
C6	H20	1.096717
C7	H21	1.091873
C7	H22	1.090950
C8	C10	1.392749
C8	C9	1.391164
C9	C14	1.387689
C10	C15	1.382606
C10	H23	1.082480
C11	C17	1.363342
C11	H24	1.077107
C12	H25	1.080187
C13	C18	1.498502
C13	H27	1.098906
C13	H26	1.094534
C14	C16	1.382621
C14	H28	1.080498
C15	C16	1.386151
C15	H29	1.080793
C17	H30	1.078322
C18	C19	1.325148
C18	H31	1.085741
C19	H33	1.082182
C19	H32	1.080781

Total SCF energy

	Value	Units
Total Energy	-1647.08060737	Eh
Nuclear Repulsion	1697.83850997	Eh
Electronic Energy	-3344.91911734	Eh
One Electron Energy	-5631.98154023	Eh
Two Electron Energy	2287.06242289	Eh
Potential Energy	-3289.70069904	Eh
Kinetic Energy	1642.62009167	Eh
Virial Ratio	2.00271549
Dispersion correction	-0.018960844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.05719	16.28292	0.22573
y	20.99109	-19.15553	1.83557
z	3.68427	-3.45694	0.22733
μ [Debye]			4.73617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08060737	Eh
Final Single Point Energy	-1647.09956821
Nuclear Repulsion	1697.83850997	Eh
Dispersion correction	-0.018960844	Eh

Report data

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