propiconazole_RR_CONF166_gas

Title:	propiconazole_RR_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207411
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_CONF166_gas
Cl	-0.276313	-1.411128	2.034688
Cl	1.491299	-5.333174	-1.107307
O	-0.958658	0.736223	0.174112
O	0.333983	1.191216	-1.606807
N	1.148137	2.603529	0.687116
N	0.434568	3.064721	1.719053
N	0.961758	4.738898	0.322274
C	0.310109	0.545590	-0.362388
C	-1.694245	1.636525	-0.638728
C	-1.000729	1.471081	-1.980583
C	-3.162283	1.270419	-0.611854
C	1.394045	1.199586	0.510455
C	0.591914	-0.944512	-0.515765
C	-3.763274	1.219407	0.791718
C	0.354334	-1.875263	0.494997
C	1.136193	-1.418224	-1.704966
C	-3.601637	2.507839	1.587786
C	0.627392	-3.223524	0.316993
C	1.418243	-2.758392	-1.904613
C	1.447517	3.616608	-0.140729
C	1.154759	-3.656968	-0.886308
C	0.350529	4.346818	1.460927
H	-1.559322	2.663336	-0.273925
H	-1.432380	0.644317	-2.559210
H	-1.010518	2.373331	-2.591626
H	-3.302611	0.302416	-1.102355
H	-3.700340	2.009360	-1.215036
H	2.369012	1.061133	0.040248
H	1.424024	0.736049	1.494204
H	-3.315517	0.390875	1.343999
H	-4.825344	0.980986	0.694070
H	1.340055	-0.719033	-2.503385
H	-2.558412	2.700242	1.839892
H	-3.980214	3.371110	1.036386
H	-4.153717	2.453787	2.526121
H	0.428086	-3.925569	1.113933
H	1.835663	-3.097237	-2.842096
H	2.016563	3.488912	-1.048056
H	-0.163893	5.026702	2.121773

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	1.727364
Cl2	C21	1.723881
O3	C9	1.418570
O3	C8	1.390663
O4	C10	1.414033
O4	C8	1.402135
N5	C12	1.436223
N5	C20	1.342120
N5	N6	1.336702
N6	C22	1.310521
N7	C22	1.350503
N7	C20	1.307619
C8	C12	1.537688
C8	C13	1.524251
C9	C10	1.519510
C9	C11	1.513239
C9	H23	1.098010
C10	H24	1.097575
C10	H25	1.089736
C11	C14	1.527680
C11	H27	1.095156
C11	H26	1.094218
C12	H28	1.091249
C12	H29	1.087900
C13	C15	1.394411
C13	C16	1.390986
C14	C17	1.523124
C14	H31	1.092873
C14	H30	1.091772
C15	C18	1.387103
C16	C19	1.384002
C16	H32	1.080695
C17	H34	1.092062
C17	H33	1.090365
C17	H35	1.090040
C18	C21	1.383446
C18	H36	1.080603
C19	C21	1.383404
C19	H37	1.080708
C20	H38	1.078593
C22	H39	1.078698

Total SCF energy

	Value	Units
Total Energy	-1817.01877774	Eh
Nuclear Repulsion	2189.37636317	Eh
Electronic Energy	-4006.39514091	Eh
One Electron Energy	-6844.06165627	Eh
Two Electron Energy	2837.66651536	Eh
Potential Energy	-3628.93441148	Eh
Kinetic Energy	1811.91563374	Eh
Virial Ratio	2.00281644
Dispersion correction	-0.022853173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.73479	20.60003	-0.13476
y	28.12318	-28.59686	-0.47368
z	-3.18132	2.16877	-1.01255
μ [Debye]			2.86197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01877774	Eh
Final Single Point Energy	-1817.04163091
Nuclear Repulsion	2189.37636317	Eh
Dispersion correction	-0.022853173	Eh

Report data

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