propiconazole_RR_CONF112_gas

Title:	propiconazole_RR_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434929
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF112_gas
Cl	0.324135	-1.094842	2.281726
Cl	0.537733	-5.213703	-1.087936
O	-0.513771	1.190156	0.639632
O	0.159164	1.400520	-1.466894
N	1.851326	2.694766	0.415789
N	1.739274	3.216072	1.641151
N	1.818158	4.845009	0.102105
C	0.462570	0.777466	-0.253576
C	-1.708016	1.464124	-0.071064
C	-1.247710	1.496736	-1.540273
C	-2.787243	0.432196	0.209352
C	1.834797	1.275138	0.208154
C	0.486447	-0.742989	-0.424194
C	-4.117952	0.788546	-0.442889
C	0.416381	-1.635707	0.644878
C	0.610110	-1.286256	-1.699644
C	-5.203312	-0.234376	-0.141147
C	0.429516	-3.008644	0.445253
C	0.628779	-2.651716	-1.923466
C	1.889084	3.682863	-0.492032
C	0.528572	-3.507936	-0.841044
C	1.725274	4.503431	1.405811
H	-2.056243	2.450565	0.252618
H	-1.668600	0.658146	-2.109321
H	-1.504636	2.423336	-2.053356
H	-2.920931	0.349092	1.291087
H	-2.454672	-0.551837	-0.138210
H	2.580028	0.999573	-0.539978
H	2.110818	0.800943	1.147506
H	-3.997196	0.872860	-1.527863
H	-4.440278	1.776129	-0.099087
H	0.688077	-0.620194	-2.547763
H	-4.923964	-1.225284	-0.501713
H	-5.381384	-0.314679	0.931990
H	-6.147884	0.034644	-0.613260
H	0.364633	-3.678468	1.290797
H	0.718380	-3.042354	-2.927105
H	1.975714	3.509378	-1.552662
H	1.652366	5.226154	2.203189

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	1.726359
Cl2	C21	1.723566
O3	C9	1.416463
O3	C8	1.386137
O4	C10	1.412068
O4	C8	1.397280
N5	C12	1.434827
N5	N6	1.336349
N5	C20	1.342349
N6	C22	1.308768
N7	C20	1.307139
N7	C22	1.350908
C8	C13	1.530184
C8	C12	1.530973
C9	H23	1.095033
C9	C10	1.539974
C9	C11	1.519289
C10	H24	1.097359
C10	H25	1.089887
C11	H26	1.093128
C11	H27	1.095319
C11	C14	1.524201
C12	H29	1.087856
C12	H28	1.091333
C13	C15	1.394550
C13	C16	1.391835
C14	H31	1.094264
C14	H30	1.094924
C14	C17	1.521652
C15	C18	1.387436
C16	H32	1.081214
C16	C19	1.383808
C17	H33	1.090845
C17	H35	1.089715
C17	H34	1.090771
C18	C21	1.383353
C18	H36	1.080657
C19	H37	1.080702
C19	C21	1.383760
C20	H38	1.078210
C22	H39	1.078636

Total SCF energy

	Value	Units
Total Energy	-1817.01708332	Eh
Nuclear Repulsion	2169.02306906	Eh
Electronic Energy	-3986.04015238	Eh
One Electron Energy	-6803.12977303	Eh
Two Electron Energy	2817.08962065	Eh
Potential Energy	-3628.94296757	Eh
Kinetic Energy	1811.92588425	Eh
Virial Ratio	2.00280983
Dispersion correction	-0.021818572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.05818	24.22028	-0.83790
y	17.85134	-18.77021	-0.91887
z	-8.34986	7.26757	-1.08229
μ [Debye]			4.19030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01708332	Eh
Final Single Point Energy	-1817.03890189
Nuclear Repulsion	2169.02306906	Eh
Dispersion correction	-0.021818572	Eh

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