prochloraz_CONF173_water

Title:	prochloraz_CONF173_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210750
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_CONF173_water
Cl	2.805497	-2.514444	1.544320
Cl	0.076552	-0.210062	-2.479346
Cl	4.769236	1.828649	-0.891713
O	0.464232	-2.101792	-0.312628
O	-1.825083	-0.024874	2.454285
N	-2.132955	-0.735416	0.319226
N	-2.329390	1.534485	0.887047
N	-3.080654	3.597905	1.058214
C	-2.984250	-0.637263	-0.868955
C	-1.727658	-2.084696	0.700226
C	-4.399807	-1.148185	-0.631169
C	-0.240158	-2.236389	0.930832
C	-2.086060	0.195016	1.286266
C	-5.183392	-0.358592	0.405684
C	1.464114	-1.213041	-0.405743
C	-1.822363	2.223034	-0.192540
C	-3.070569	2.419865	1.607894
C	2.605523	-1.242900	0.397563
C	1.416790	-0.233411	-1.398683
C	-2.294646	3.488308	-0.061682
C	3.620366	-0.309646	0.265656
C	2.423515	0.699928	-1.566881
C	3.511474	0.661083	-0.713076
H	-3.023381	0.388958	-1.225639
H	-2.508947	-1.218030	-1.657443
H	-2.038027	-2.762699	-0.093197
H	-2.244357	-2.412580	1.604965
H	-4.375426	-2.205379	-0.353753
H	-4.913596	-1.100877	-1.594062
H	0.120641	-1.514119	1.663297
H	-0.060995	-3.236025	1.327812
H	-5.221808	0.704316	0.159702
H	-6.211771	-0.716057	0.460179
H	-4.765830	-0.460003	1.409055
H	-1.166047	1.775256	-0.918640
H	-3.590380	2.138257	2.509850
H	-2.105860	4.328595	-0.709914
H	4.487082	-0.355304	0.909644
H	2.350540	1.446787	-2.344470

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	1.723910
Cl2	C19	1.721806
Cl3	C23	1.725424
O4	C12	1.435435
O4	C15	1.341012
O5	C13	1.216852
N6	C9	1.464961
N6	C10	1.459446
N6	C13	1.342784
N7	C13	1.418719
N7	C16	1.377202
N7	C17	1.361200
N8	C20	1.372584
N8	C17	1.300011
C9	C11	1.523609
C9	H25	1.088539
C9	H24	1.087145
C10	C12	1.512893
C10	H27	1.092263
C10	H26	1.088824
C11	C14	1.520699
C11	H28	1.093258
C11	H29	1.092419
C12	H31	1.090397
C12	H30	1.090117
C14	H32	1.091676
C14	H34	1.091511
C14	H33	1.090098
C15	C18	1.396068
C15	C19	1.395652
C16	C20	1.356869
C16	H35	1.076326
C17	H36	1.078439
C18	C21	1.385016
C19	C22	1.383079
C20	H37	1.077927
C21	C23	1.382783
C21	H38	1.080741
C22	C23	1.383527
C22	H39	1.080633

Solvation input


CPCM Dielectric	-0.03126101Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2276.65385533	Eh
Nuclear Repulsion	2465.59734731	Eh
Electronic Energy	-4742.25120264	Eh
One Electron Energy	-8029.60543502	Eh
Two Electron Energy	3287.35423237	Eh
Potential Energy	-4547.49973010	Eh
Kinetic Energy	2270.84587477	Eh
Virial Ratio	2.00255763
Dispersion correction	-0.024387698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.50635	43.11951	-0.38684
y	-3.48442	1.41839	-2.06602
z	3.58891	-5.07395	-1.48504
μ [Debye]			6.54158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.65385533	Eh
Final Single Point Energy	-2276.67824303
CPCM Dielectric	-0.03126101	Eh
Nuclear Repulsion	2465.59734731	Eh
Dispersion correction	-0.024387698	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License