prochloraz_CONF493_gas

Title:	prochloraz_CONF493_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434967
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF493_gas
Cl	2.436503	-3.343881	0.794675
Cl	0.492231	1.569163	-0.124489
Cl	5.761196	0.652431	-0.541432
O	0.357533	-1.280562	0.589131
O	-2.368906	-0.125502	-2.135141
N	-2.441311	-0.475305	0.096988
N	-3.141415	1.579651	-0.864303
N	-3.376507	3.708682	-1.404140
C	-2.423386	0.040113	1.463845
C	-1.863706	-1.793429	-0.131226
C	-3.609248	-0.366938	2.334647
C	-0.398662	-1.778479	-0.518616
C	-2.631868	0.264855	-1.021841
C	-3.728524	-1.852927	2.643304
C	1.595065	-0.844497	0.302889
C	-4.161913	2.076950	-0.081404
C	-2.726482	2.617252	-1.654089
C	2.694010	-1.697972	0.366540
C	1.826374	0.485242	-0.043571
C	-4.283596	3.382849	-0.434799
C	3.979646	-1.250219	0.115134
C	3.101426	0.958941	-0.302181
C	4.167792	0.079481	-0.222384
H	-1.500307	-0.301424	1.933032
H	-2.350747	1.125712	1.433312
H	-2.416145	-2.306790	-0.918871
H	-1.988339	-2.380735	0.776544
H	-4.545108	-0.025078	1.888229
H	-3.506715	0.183982	3.273435
H	-0.083366	-2.800502	-0.753288
H	-0.236935	-1.161968	-1.404146
H	-4.514817	-2.027961	3.377258
H	-3.984684	-2.436821	1.759322
H	-2.801530	-2.253049	3.058429
H	-4.724542	1.471700	0.604490
H	-1.936821	2.496581	-2.378370
H	-4.984003	4.105613	-0.047857
H	4.816652	-1.930411	0.177112
H	3.256009	1.995620	-0.564013

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	C18	1.720066
Cl2	C19	1.720863
Cl3	C23	1.723079
O4	C12	1.430684
O4	C15	1.342972
O5	C13	1.208704
N6	C9	1.460916
N6	C13	1.354964
N6	C10	1.457107
N7	C17	1.368410
N7	C13	1.418853
N7	C16	1.379004
N8	C20	1.366967
N8	C17	1.294692
C9	H25	1.088455
C9	C11	1.526517
C9	H24	1.090348
C10	C12	1.515470
C10	H27	1.088351
C10	H26	1.090465
C11	H28	1.091784
C11	C14	1.522386
C11	H29	1.093320
C12	H31	1.091057
C12	H30	1.094995
C14	H32	1.089762
C14	H34	1.091670
C14	H33	1.089942
C15	C19	1.393465
C15	C18	1.392893
C16	C20	1.358332
C16	H35	1.073932
C17	H36	1.078290
C18	C21	1.384394
C19	C22	1.384568
C20	H37	1.078277
C21	H38	1.080315
C21	C23	1.384709
C22	C23	1.384541
C22	H39	1.080350

Total SCF energy

	Value	Units
Total Energy	-2276.63914759	Eh
Nuclear Repulsion	2430.11572624	Eh
Electronic Energy	-4706.75487383	Eh
One Electron Energy	-7958.80641593	Eh
Two Electron Energy	3252.05154209	Eh
Potential Energy	-4547.51242780	Eh
Kinetic Energy	2270.87328021	Eh
Virial Ratio	2.00253905
Dispersion correction	-0.023315786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.79472	41.82084	0.02612
y	-4.42627	3.09910	-1.32717
z	11.38206	-9.98524	1.39682
μ [Debye]			4.89795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63914759	Eh
Final Single Point Energy	-2276.66246338
Nuclear Repulsion	2430.11572624	Eh
Dispersion correction	-0.023315786	Eh

Report data

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