prochloraz_CONF337_gas

Title:	prochloraz_CONF337_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434979
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_CONF337_gas
Cl	1.104868	1.823268	0.141988
Cl	1.895396	-3.391081	-0.814912
Cl	6.090552	-0.058780	-0.484359
O	0.320077	-0.985837	-0.255971
O	-2.729969	1.463347	-1.797233
N	-2.345826	-0.052151	-0.156397
N	-2.991817	2.151008	0.352795
N	-4.003754	3.922758	1.192247
C	-2.724528	-0.582575	1.147136
C	-1.875487	-1.012603	-1.140972
C	-4.114534	-1.207034	1.152734
C	-0.412207	-0.821895	-1.468980
C	-2.684213	1.170759	-0.627026
C	-4.449451	-1.809041	2.509151
C	1.642154	-0.763848	-0.338883
C	-2.288607	2.505567	1.484812
C	-3.999761	3.062932	0.223219
C	2.175352	0.510223	-0.157928
C	2.529585	-1.809142	-0.584450
C	-2.934476	3.594660	1.978886
C	3.540215	0.740111	-0.196243
C	3.898583	-1.607821	-0.626251
C	4.389508	-0.327366	-0.433916
H	-1.970979	-1.319223	1.431028
H	-2.681302	0.194930	1.905326
H	-2.453820	-0.944822	-2.063247
H	-2.028743	-2.014833	-0.739025
H	-4.182949	-1.976109	0.377826
H	-4.849684	-0.440816	0.892909
H	-0.102612	-1.568587	-2.208113
H	-0.239206	0.170127	-1.895157
H	-5.447553	-2.244936	2.512249
H	-3.745523	-2.597314	2.780465
H	-4.419365	-1.054708	3.296691
H	-1.394007	1.995288	1.797279
H	-4.696758	3.026343	-0.599232
H	-2.680796	4.168213	2.855972
H	3.930208	1.736489	-0.046932
H	4.567119	-2.436018	-0.811406

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	1.720457
Cl2	C19	1.719837
Cl3	C23	1.722856
O4	C12	1.426362
O4	C15	1.343146
O5	C13	1.207098
N6	C13	1.353332
N6	C9	1.457382
N6	C10	1.453642
N7	C16	1.379014
N7	C17	1.365411
N7	C13	1.419703
N8	C20	1.367408
N8	C17	1.295505
C9	C11	1.523843
C9	H25	1.086846
C9	H24	1.091367
C10	C12	1.511670
C10	H27	1.090648
C10	H26	1.090713
C11	C14	1.521331
C11	H29	1.093181
C11	H28	1.093910
C12	H31	1.093464
C12	H30	1.095315
C14	H34	1.090937
C14	H32	1.089138
C14	H33	1.091100
C15	C18	1.392947
C15	C19	1.393010
C16	H35	1.076257
C16	C20	1.359183
C17	H36	1.078689
C18	C21	1.384618
C19	C22	1.384353
C20	H37	1.078238
C21	H38	1.080351
C21	C23	1.384664
C22	H39	1.080339
C22	C23	1.384762

Total SCF energy

	Value	Units
Total Energy	-2276.64126882	Eh
Nuclear Repulsion	2393.15360795	Eh
Electronic Energy	-4669.79487677	Eh
One Electron Energy	-7884.81039288	Eh
Two Electron Energy	3215.01551611	Eh
Potential Energy	-4547.52277567	Eh
Kinetic Energy	2270.88150686	Eh
Virial Ratio	2.00253636
Dispersion correction	-0.021977789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.63270	44.17817	0.54548
y	-4.18066	2.36453	-1.81613
z	10.71705	-10.44664	0.27041
μ [Debye]			4.86871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.64126882	Eh
Final Single Point Energy	-2276.66324661
Nuclear Repulsion	2393.15360795	Eh
Dispersion correction	-0.021977789	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License