propiconazole_RS_CONF111_gas

Title:	propiconazole_RS_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207081
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_RS_CONF111_gas
Cl	1.092450	-0.054109	-2.446778
Cl	5.589765	-0.832532	0.297622
O	-1.062651	-0.404180	-0.458505
O	-0.781212	0.367825	1.634038
N	-1.942282	2.217538	-0.250773
N	-2.601819	2.740190	0.788121
N	-4.025066	2.238965	-0.872443
C	-0.312640	0.473770	0.319874
C	-1.707541	-1.335722	0.396369
C	-1.877121	-0.520234	1.669111
C	-3.000420	-1.804854	-0.238160
C	-0.542123	1.909853	-0.184052
C	1.173944	0.135367	0.284415
C	-3.805487	-2.743859	0.658344
C	1.867252	-0.112830	-0.899523
C	1.901936	0.087920	1.469328
C	-3.091862	-4.042431	1.013431
C	3.221161	-0.413042	-0.901961
C	3.254446	-0.204514	1.492085
C	-2.809213	1.915538	-1.229089
C	3.906466	-0.458717	0.298790
C	-3.843476	2.737586	0.369881
H	-1.037150	-2.187095	0.577353
H	-2.824207	0.032431	1.675416
H	-1.820519	-1.123237	2.576808
H	-2.773280	-2.307801	-1.182250
H	-3.606641	-0.928406	-0.485478
H	-0.104132	2.044192	-1.172349
H	-0.064997	2.613268	0.496266
H	-4.740821	-2.978728	0.146122
H	-4.099689	-2.223429	1.574972
H	1.395686	0.281531	2.403690
H	-2.764232	-4.571744	0.117230
H	-2.211398	-3.877041	1.635979
H	-3.751436	-4.711136	1.566052
H	3.731301	-0.608857	-1.834207
H	3.791547	-0.236501	2.429338
H	-2.508464	1.472183	-2.165337
H	-4.648413	3.118793	0.978603

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	1.731405
Cl2	C21	1.724307
O3	C9	1.419318
O3	C8	1.392547
O4	C10	1.410991
O4	C8	1.399218
N5	C12	1.435119
N5	C20	1.341594
N5	N6	1.336957
N6	C22	1.310207
N7	C22	1.350913
N7	C20	1.307708
C8	C12	1.539136
C8	C13	1.525027
C9	C10	1.521069
C9	C11	1.514678
C9	H23	1.098642
C10	H24	1.096563
C10	H25	1.091206
C11	C14	1.527607
C11	H27	1.093998
C11	H26	1.093551
C12	H28	1.089318
C12	H29	1.088703
C13	C15	1.394269
C13	C16	1.391489
C14	C17	1.523692
C14	H31	1.094353
C14	H30	1.091964
C15	C18	1.386796
C16	C19	1.383950
C16	H32	1.080188
C17	H33	1.091187
C17	H34	1.090934
C17	H35	1.089768
C18	C21	1.383305
C18	H36	1.080587
C19	C21	1.383366
C19	H37	1.080715
C20	H38	1.078691
C22	H39	1.078789

Total SCF energy

	Value	Units
Total Energy	-1817.01841888	Eh
Nuclear Repulsion	2167.88134325	Eh
Electronic Energy	-3984.89976213	Eh
One Electron Energy	-6800.87592025	Eh
Two Electron Energy	2815.97615813	Eh
Potential Energy	-3628.93455048	Eh
Kinetic Energy	1811.91613161	Eh
Virial Ratio	2.00281596
Dispersion correction	-0.022293569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.99982	35.33056	0.33074
y	-13.95772	13.05437	-0.90335
z	11.59848	-11.21608	0.38240
μ [Debye]			2.63130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01841888	Eh
Final Single Point Energy	-1817.04071244
Nuclear Repulsion	2167.88134325	Eh
Dispersion correction	-0.022293569	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License