prochloraz_CONF374_octanol

Title:	prochloraz_CONF374_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210754
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF374_octanol
Cl	2.646178	-0.683651	2.181105
Cl	-0.201702	0.087226	-2.287203
Cl	5.158410	-0.177366	-2.535801
O	0.209891	-0.305272	0.576443
O	-3.145059	1.175686	-0.791439
N	-2.666561	-0.655492	0.458455
N	-2.151010	1.506928	1.221044
N	-1.010897	3.190165	2.061241
C	-3.334095	-1.531152	-0.502521
C	-1.770943	-1.301210	1.406989
C	-4.812798	-1.714821	-0.192590
C	-0.404469	-1.571092	0.820716
C	-2.688723	0.664232	0.208701
C	-5.470339	-2.673051	-1.172788
C	1.346496	-0.318748	-0.137730
C	-2.455824	1.549728	2.561452
C	-1.287332	2.527263	0.978158
C	2.588046	-0.474395	0.473354
C	1.322961	-0.128629	-1.517298
C	-1.743901	2.597536	3.054898
C	3.767741	-0.433850	-0.249859
C	2.484692	-0.077844	-2.268311
C	3.696981	-0.237732	-1.618676
H	-3.201374	-1.146406	-1.513784
H	-2.829490	-2.498092	-0.473521
H	-2.216212	-2.251429	1.701947
H	-1.666248	-0.722176	2.321287
H	-5.316082	-0.745506	-0.227091
H	-4.925352	-2.091474	0.827698
H	0.181586	-2.156498	1.535024
H	-0.476767	-2.148689	-0.106270
H	-6.531473	-2.793279	-0.952870
H	-5.387859	-2.313488	-2.200263
H	-5.013486	-3.663863	-1.132167
H	-3.160896	0.879489	3.023519
H	-0.884844	2.715255	-0.004751
H	-1.726257	2.959871	4.070876
H	4.720131	-0.551145	0.247920
H	2.441486	0.079816	-3.336760

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	1.721505
Cl2	C19	1.721611
Cl3	C23	1.726423
O4	C12	1.428078
O4	C15	1.342422
O5	C13	1.212480
N6	C9	1.461457
N6	C10	1.455610
N6	C13	1.343332
N7	C13	1.422712
N7	C16	1.375295
N7	C17	1.358682
N8	C20	1.369620
N8	C17	1.299586
C9	C11	1.521957
C9	H25	1.091073
C9	H24	1.090090
C10	C12	1.511226
C10	H26	1.090037
C10	H27	1.087282
C11	C14	1.520313
C11	H29	1.093400
C11	H28	1.092729
C12	H31	1.094600
C12	H30	1.093799
C14	H34	1.091821
C14	H33	1.091693
C14	H32	1.090332
C15	C19	1.392805
C15	C18	1.392514
C16	C20	1.359494
C16	H35	1.076965
C17	H36	1.078632
C18	C21	1.384327
C19	C22	1.384275
C20	H37	1.078800
C21	C23	1.384604
C21	H38	1.081013
C22	C23	1.384642
C22	H39	1.080882

Solvation input


CPCM Dielectric	-0.03136071Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2276.66729612	Eh
Nuclear Repulsion	2454.36012861	Eh
Electronic Energy	-4731.02742472	Eh
One Electron Energy	-8007.75212310	Eh
Two Electron Energy	3276.72469837	Eh
Potential Energy	-4547.52049556	Eh
Kinetic Energy	2270.85319945	Eh
Virial Ratio	2.00256031
Dispersion correction	-0.023290737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.03139	43.66326	-0.36813
y	-14.03506	10.44923	-3.58583
z	7.65926	-7.08578	0.57348
μ [Debye]			9.27758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.66729612	Eh
CPCM Dielectric	-0.03136071	Eh
Nuclear Repulsion	2454.36012861	Eh
Dispersion correction	-0.023290737	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License