imazalil_CONF7_gas

Title:	imazalil_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437152
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF7_gas
Cl	0.662801	-1.099683	-2.173845
Cl	5.305140	-0.887617	0.475351
O	-0.979467	1.236145	1.194365
N	-2.819691	-0.803884	0.458843
N	-4.863226	-0.074341	0.855996
C	-0.614915	0.243201	0.279196
C	-1.408249	-1.013488	0.642694
C	0.871781	-0.030856	0.312955
C	1.534715	-0.644049	-0.745763
C	1.630151	0.302362	1.430144
C	-3.502251	-0.891129	-0.724850
C	-3.685574	-0.294146	1.367527
C	-1.062438	2.542594	0.655454
C	2.893310	-0.912868	-0.710916
C	2.988727	0.045723	1.494758
C	3.612920	-0.561956	0.418163
C	-4.761333	-0.442166	-0.452866
C	-2.197494	2.681240	-0.310217
C	-2.059238	3.143539	-1.545259
H	-0.900242	0.532136	-0.741094
H	-1.088463	-1.856783	0.030686
H	-1.218334	-1.279766	1.684171
H	1.143215	0.783845	2.267004
H	-3.041785	-1.261757	-1.625361
H	-3.395357	-0.108673	2.390254
H	-1.215597	3.199328	1.514837
H	-0.117070	2.841169	0.182799
H	3.380101	-1.385194	-1.552143
H	3.556675	0.317678	2.373168
H	-5.600403	-0.375601	-1.127011
H	-3.176417	2.378552	0.050571
H	-2.906344	3.247869	-2.208967
H	-1.095096	3.445628	-1.937792

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	1.734144
Cl2	C16	1.724220
O3	C6	1.398703
O3	C13	1.415669
N4	C7	1.438716
N4	C12	1.354730
N4	C11	1.369171
N5	C12	1.302629
N5	C17	1.363377
C6	H20	1.098129
C6	C8	1.512122
C6	C7	1.529960
C7	H21	1.089937
C7	H22	1.091625
C8	C9	1.391535
C8	C10	1.390781
C9	C14	1.385373
C10	H23	1.081327
C10	C15	1.384112
C11	H24	1.077179
C11	C17	1.364123
C12	H25	1.079165
C13	H27	1.098303
C13	C18	1.496695
C13	H26	1.092381
C14	H28	1.080611
C14	C16	1.384123
C15	C16	1.384900
C15	H29	1.080800
C17	H30	1.078397
C18	H31	1.086314
C18	C19	1.325958
C19	H33	1.083933
C19	H32	1.081195

Total SCF energy

	Value	Units
Total Energy	-1647.08556186	Eh
Nuclear Repulsion	1653.22503937	Eh
Electronic Energy	-3300.31060123	Eh
One Electron Energy	-5542.51141189	Eh
Two Electron Energy	2242.20081066	Eh
Potential Energy	-3289.70988024	Eh
Kinetic Energy	1642.62431838	Eh
Virial Ratio	2.00271592
Dispersion correction	-0.018109732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.88984	24.10619	1.21634
y	12.59448	-12.44711	0.14736
z	3.38516	-3.57985	-0.19468
μ [Debye]			3.15338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08556186	Eh
Final Single Point Energy	-1647.10367159
Nuclear Repulsion	1653.22503937	Eh
Dispersion correction	-0.018109732	Eh

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