propiconazole_RR_CONF16_water

Title:	propiconazole_RR_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207173
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF16_water
Cl	-0.353613	-0.494509	2.719959
Cl	2.088728	-4.133245	-0.306261
O	-1.763515	1.298820	0.839128
O	-0.831412	1.742500	-1.160595
N	1.720980	2.200695	0.268841
N	2.675443	1.439760	0.813615
N	3.359345	2.263659	-1.158074
C	-0.554970	1.284465	0.137108
C	-2.834262	1.357129	-0.100547
C	-2.190407	2.153648	-1.222076
C	-3.324469	-0.025814	-0.503533
C	0.399236	2.268121	0.836676
C	0.065300	-0.105852	0.043796
C	-4.628710	0.029187	-1.290352
C	0.202684	-0.948259	1.143931
C	0.590209	-0.550007	-1.166515
C	-5.130728	-1.355643	-1.668312
C	0.813479	-2.189161	1.044760
C	1.215154	-1.778634	-1.292427
C	2.138565	2.670329	-0.908277
C	1.316792	-2.592005	-0.178828
C	3.631823	1.513785	-0.073455
H	-3.645762	1.914188	0.372920
H	-2.580976	1.921881	-2.213034
H	-2.280092	3.231302	-1.055645
H	-3.473850	-0.617633	0.403943
H	-2.561993	-0.544778	-1.093847
H	0.481237	2.048144	1.898085
H	0.012012	3.282094	0.733815
H	-4.495065	0.624781	-2.198088
H	-5.389182	0.545196	-0.696853
H	0.514899	0.074331	-2.044578
H	-5.312798	-1.965771	-0.781868
H	-6.064789	-1.301328	-2.228273
H	-4.405152	-1.885044	-2.288427
H	0.898094	-2.826119	1.913902
H	1.611979	-2.090058	-2.248304
H	1.539505	3.312378	-1.533408
H	4.574188	1.009816	0.072797

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	C15	1.731826
Cl2	C21	1.728452
O3	C9	1.425794
O3	C8	1.397719
O4	C10	1.421158
O4	C8	1.403656
N5	C12	1.440135
N5	N6	1.336713
N5	C20	1.334369
N6	C22	1.306536
N7	C22	1.346460
N7	C20	1.310757
C8	C12	1.538663
C8	C13	1.525262
C9	C11	1.521589
C9	C10	1.518822
C9	H23	1.092254
C10	H25	1.094112
C10	H24	1.090072
C11	C14	1.524190
C11	H27	1.095063
C11	H26	1.093653
C12	H29	1.090259
C12	H28	1.087062
C13	C15	1.392416
C13	C16	1.391997
C14	C17	1.520733
C14	H31	1.093995
C14	H30	1.093882
C15	C18	1.386630
C16	C19	1.384173
C16	H32	1.080030
C17	H35	1.091453
C17	H33	1.091416
C17	H34	1.090402
C18	C21	1.383031
C18	H36	1.080871
C19	C21	1.382753
C19	H37	1.080813
C20	H38	1.077909
C22	H39	1.078622

Solvation input


CPCM Dielectric	-0.02793416Eh
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	-1817.03344305	Eh
Nuclear Repulsion	2208.73613850	Eh
Electronic Energy	-4025.76958155	Eh
One Electron Energy	-6883.39917119	Eh
Two Electron Energy	2857.62958964	Eh
Potential Energy	-3628.96461778	Eh
Kinetic Energy	1811.93117473	Eh
Virial Ratio	2.00281593
Dispersion correction	-0.023064645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.94329	28.40844	-2.53484
y	12.80548	-11.73456	1.07092
z	-15.57841	14.76723	-0.81118
μ [Debye]			7.29204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03344305	Eh
Final Single Point Energy	-1817.05650769
CPCM Dielectric	-0.02793416	Eh
Nuclear Repulsion	2208.7361385	Eh
Dispersion correction	-0.023064645	Eh

Report data

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