prochloraz_CONF791_gas

Title:	prochloraz_CONF791_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210763
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF791_gas
Cl	2.109693	-2.561276	-1.759956
Cl	0.873036	1.383279	1.655763
Cl	6.009717	0.342146	0.514218
O	0.323707	-0.806288	-0.239226
O	-3.030797	-0.767354	-1.904510
N	-2.401384	-0.572181	0.278869
N	-3.186667	1.274492	-0.927350
N	-4.253116	3.114257	-1.508037
C	-2.770951	-0.030008	1.579424
C	-1.735452	-1.857887	0.277596
C	-3.986563	-0.714492	2.199295
C	-0.273583	-1.733242	0.657584
C	-2.875884	-0.107852	-0.908799
C	-5.255665	-0.564812	1.373979
C	1.629110	-0.561518	-0.040559
C	-2.430180	2.327604	-0.460609
C	-4.260352	1.819956	-1.569252
C	2.606684	-1.300120	-0.704509
C	2.054288	0.452837	0.813504
C	-3.110299	3.444195	-0.831598
C	3.955137	-1.028706	-0.547108
C	3.395700	0.745080	0.990630
C	4.335667	-0.006532	0.306012
H	-1.911319	-0.118196	2.247354
H	-2.971147	1.035460	1.495393
H	-1.822041	-2.301531	-0.711805
H	-2.218200	-2.547569	0.976077
H	-4.135132	-0.272022	3.187808
H	-3.780797	-1.773437	2.378088
H	-0.152965	-1.392167	1.691689
H	0.201654	-2.716965	0.577825
H	-6.110181	-0.996532	1.894288
H	-5.484664	0.484707	1.181827
H	-5.180051	-1.072254	0.411769
H	-1.483945	2.182573	0.032130
H	-5.011185	1.207359	-2.043065
H	-2.833327	4.471885	-0.659134
H	4.693895	-1.609772	-1.079801
H	3.699033	1.542887	1.652882

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	1.717988
Cl2	C19	1.723508
Cl3	C23	1.722605
O4	C12	1.421361
O4	C15	1.342929
O5	C13	1.204318
N6	C9	1.456700
N6	C10	1.447932
N6	C13	1.360627
N7	C13	1.416970
N7	C16	1.378102
N7	C17	1.364686
N8	C20	1.368378
N8	C17	1.295768
C9	C11	1.526588
C9	H24	1.092188
C9	H25	1.087365
C10	C12	1.515582
C10	H27	1.093884
C10	H26	1.087765
C11	C14	1.521240
C11	H29	1.093467
C11	H28	1.093165
C12	H30	1.095561
C12	H31	1.095410
C14	H33	1.091262
C14	H34	1.090442
C14	H32	1.089634
C15	C18	1.393561
C15	C19	1.392521
C16	C20	1.359033
C16	H35	1.076655
C17	H36	1.078668
C18	C21	1.384473
C19	C22	1.384256
C20	H37	1.078241
C21	C23	1.384723
C21	H38	1.080353
C22	C23	1.384616
C22	H39	1.080317

Total SCF energy

	Value	Units
Total Energy	-2276.63820869	Eh
Nuclear Repulsion	2409.61930610	Eh
Electronic Energy	-4686.25751479	Eh
One Electron Energy	-7917.66798499	Eh
Two Electron Energy	3231.41047020	Eh
Potential Energy	-4547.51815297	Eh
Kinetic Energy	2270.87994428	Eh
Virial Ratio	2.00253570
Dispersion correction	-0.023131119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.47613	45.33137	0.85524
y	-2.67347	1.53893	-1.13454
z	11.79101	-9.76592	2.02509
μ [Debye]			6.28787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63820869	Eh
Final Single Point Energy	-2276.66133981
Nuclear Repulsion	2409.6193061	Eh
Dispersion correction	-0.023131119	Eh

Report data

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