penconazole_CONF5_water

Title:	penconazole_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435267
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF5_water
Cl	-0.117628	-0.649400	2.224507
Cl	4.110383	1.636564	-0.098732
N	-1.173282	-2.173479	-0.815474
N	-1.678665	-2.998047	0.105314
N	0.453992	-3.534964	-0.338942
C	-1.745057	0.177703	-0.313093
C	-2.644529	1.327770	-0.768828
C	-1.898431	-1.010815	-1.269842
C	-0.288644	0.562064	-0.209990
C	-2.619477	2.527885	0.167789
C	0.522367	0.224720	0.870787
C	0.329349	1.231226	-1.266281
C	-3.581273	3.619810	-0.274410
C	1.870831	0.551881	0.921199
C	1.670964	1.566845	-1.253418
C	0.097618	-2.496025	-1.054607
C	2.431956	1.224622	-0.147557
C	-0.670493	-3.791999	0.353212
H	-2.103482	-0.143637	0.666843
H	-2.382886	1.644515	-1.783225
H	-3.667288	0.944831	-0.832034
H	-1.535785	-0.756278	-2.265786
H	-2.948000	-1.284108	-1.364870
H	-2.873217	2.200914	1.180383
H	-1.607428	2.937012	0.224008
H	-0.253684	1.501816	-2.137547
H	-4.609420	3.255010	-0.304573
H	-3.332733	3.984822	-1.272642
H	-3.554779	4.473485	0.403176
H	2.468576	0.280616	1.780140
H	2.111567	2.086738	-2.092560
H	0.711637	-1.969518	-1.768349
H	-0.753112	-4.601689	1.061031

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	C11	1.733850
Cl2	C17	1.728930
N3	C16	1.332819
N3	C8	1.443634
N3	N4	1.335356
N4	C18	1.306990
N5	C16	1.310944
N5	C18	1.345218
C6	C7	1.529509
C6	H19	1.091789
C6	C8	1.533449
C6	C9	1.509802
C7	H20	1.094434
C7	H21	1.093926
C7	C10	1.522549
C8	H22	1.090048
C8	H23	1.088721
C9	C12	1.394792
C9	C11	1.392702
C10	H24	1.093911
C10	H25	1.093064
C10	C13	1.520819
C11	C14	1.388499
C12	C15	1.383017
C12	H26	1.082705
C13	H28	1.091546
C13	H27	1.091364
C13	H29	1.090223
C14	C17	1.381912
C14	H30	1.081047
C15	C17	1.385335
C15	H31	1.081008
C16	H32	1.078729
C18	H33	1.078625

Solvation input


CPCM Dielectric	-0.02510206Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.15832749	Eh
Nuclear Repulsion	1583.06598464	Eh
Electronic Energy	-3172.22431213	Eh
One Electron Energy	-5323.03489729	Eh
Two Electron Energy	2150.81058516	Eh
Potential Energy	-3174.08659786	Eh
Kinetic Energy	1584.92827037	Eh
Virial Ratio	2.00266893
Dispersion correction	-0.018092456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.40175	27.25908	-1.14266
y	12.42754	-10.70678	1.72076
z	-10.88365	9.30486	-1.57879
μ [Debye]			6.60833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.15832749	Eh
Final Single Point Energy	-1589.17641995
CPCM Dielectric	-0.02510206	Eh
Nuclear Repulsion	1583.06598464	Eh
Dispersion correction	-0.018092456	Eh

Report data

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