propiconazole_RS_CONF45_gas

Title:	propiconazole_RS_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207014
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF45_gas
Cl	1.524674	1.679556	2.053795
Cl	4.638572	-0.483017	-1.686061
O	-1.725231	-0.824114	0.177896
O	-0.921989	0.000293	2.086364
N	-1.412557	1.777151	-1.055160
N	-0.424182	2.492841	-1.601090
N	-1.765253	1.666934	-3.196331
C	-0.875163	0.160119	0.706748
C	-1.920796	-1.848547	1.148612
C	-1.025436	-1.388116	2.303342
C	-3.397548	-1.933988	1.503469
C	-1.454238	1.535828	0.360571
C	0.534452	-0.011197	0.145854
C	-3.756647	-3.115041	2.401837
C	1.646309	0.638209	0.678887
C	0.737358	-0.797360	-0.983309
C	-3.588657	-4.477762	1.741025
C	2.908445	0.493306	0.124691
C	1.985973	-0.953569	-1.558961
C	-2.199706	1.284042	-2.024077
C	3.068657	-0.305291	-0.993352
C	-0.676476	2.401948	-2.882520
H	-1.569652	-2.798023	0.732675
H	-1.459932	-1.554363	3.289371
H	-0.041691	-1.870960	2.271853
H	-3.975789	-1.998957	0.576957
H	-3.693348	-0.998504	1.988584
H	-0.887414	2.325756	0.847748
H	-2.485351	1.581497	0.714601
H	-4.796429	-2.999694	2.715462
H	-3.170837	-3.079727	3.325885
H	-0.108226	-1.296727	-1.433765
H	-2.551543	-4.691472	1.480241
H	-3.921547	-5.276451	2.403414
H	-4.176636	-4.545596	0.824467
H	3.753943	1.006644	0.559509
H	2.111017	-1.568127	-2.438976
H	-3.061561	0.666085	-1.827924
H	-0.055990	2.886386	-3.619766

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	1.729037
Cl2	C21	1.725128
O3	C9	1.424780
O3	C8	1.403928
O4	C10	1.409064
O4	C8	1.389632
N5	C12	1.436756
N5	C20	1.342222
N5	N6	1.336838
N6	C22	1.309189
N7	C22	1.350614
N7	C20	1.307492
C8	C12	1.532234
C8	C13	1.526750
C9	C10	1.532014
C9	C11	1.521190
C9	H23	1.094445
C10	H25	1.096305
C10	H24	1.090265
C11	C14	1.526730
C11	H27	1.094516
C11	H26	1.094079
C12	H29	1.091154
C12	H28	1.087482
C13	C15	1.393585
C13	C16	1.390767
C14	C17	1.523779
C14	H31	1.094662
C14	H30	1.092159
C15	C18	1.386044
C16	C19	1.383769
C16	H32	1.080412
C17	H35	1.091054
C17	H33	1.090544
C17	H34	1.089715
C18	C21	1.383273
C18	H36	1.080486
C19	C21	1.382889
C19	H37	1.080622
C20	H38	1.078490
C22	H39	1.078524

Total SCF energy

	Value	Units
Total Energy	-1817.01686270	Eh
Nuclear Repulsion	2183.58789694	Eh
Electronic Energy	-4000.60475964	Eh
One Electron Energy	-6832.50656511	Eh
Two Electron Energy	2831.90180546	Eh
Potential Energy	-3628.93467312	Eh
Kinetic Energy	1811.91781042	Eh
Virial Ratio	2.00281417
Dispersion correction	-0.022391822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.52769	35.62232	-0.90537
y	-23.83771	22.50274	-1.33498
z	10.68797	-9.49565	1.19232
μ [Debye]			5.09849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0168627	Eh
Nuclear Repulsion	2183.58789694	Eh
Dispersion correction	-0.022391822	Eh

Report data

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