propiconazole_RR_CONF194_water

Title:	propiconazole_RR_CONF194_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434754
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_CONF194_water
Cl	1.844535	-0.666517	-2.246246
Cl	0.823991	-5.435632	-0.111275
O	-0.737568	0.905897	1.112437
O	-0.188569	1.136513	-1.041960
N	1.422337	2.634866	0.776368
N	1.197305	3.158680	1.984751
N	1.095300	4.751756	0.407799
C	0.236158	0.577988	0.163646
C	-1.912570	1.402553	0.462992
C	-1.603172	1.138861	-1.006777
C	-3.145777	0.713380	1.019866
C	1.565830	1.217622	0.576958
C	0.389362	-0.939089	0.059780
C	-4.462126	1.397187	0.661378
C	1.088511	-1.564473	-0.972336
C	-0.159714	-1.758458	1.041678
C	-4.810833	1.406857	-0.820353
C	1.225042	-2.943251	-1.033540
C	-0.038536	-3.137207	1.006273
C	1.345093	3.592403	-0.149297
C	0.655572	-3.718507	-0.039188
C	1.014713	4.423119	1.711488
H	-1.977176	2.481109	0.651987
H	-2.007774	0.175420	-1.340659
H	-1.957802	1.918134	-1.678010
H	-3.058669	0.696845	2.108920
H	-3.162502	-0.330754	0.690324
H	2.328824	1.041016	-0.178771
H	1.919066	0.776925	1.506794
H	-4.449989	2.423135	1.040295
H	-5.258549	0.885845	1.206212
H	-0.701548	-1.313341	1.863260
H	-4.135938	2.034157	-1.403660
H	-4.783919	0.401748	-1.245590
H	-5.815908	1.800097	-0.976889
H	1.769339	-3.401390	-1.847373
H	-0.481257	-3.741612	1.785256
H	1.497689	3.411469	-1.200848
H	0.819894	5.144362	2.489467

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	1.732266
Cl2	C21	1.726870
O3	C9	1.431459
O3	C8	1.398525
O4	C10	1.415042
O4	C8	1.394930
N5	C12	1.438379
N5	N6	1.336118
N5	C20	1.334054
N6	C22	1.306453
N7	C20	1.310287
N7	C22	1.346886
C8	C13	1.528327
C8	C12	1.532314
C9	H23	1.096894
C9	C10	1.524953
C9	C11	1.518508
C10	H25	1.087926
C10	H24	1.096995
C11	H27	1.095031
C11	H26	1.092657
C11	C14	1.526067
C12	H29	1.087927
C12	H28	1.088336
C13	C16	1.391752
C13	C15	1.394696
C14	C17	1.522241
C14	H30	1.093753
C14	H31	1.092064
C15	C18	1.386873
C16	C19	1.384517
C16	H32	1.080144
C17	H33	1.090521
C17	H35	1.090558
C17	H34	1.091694
C18	H36	1.080960
C18	C21	1.383493
C19	C21	1.382998
C19	H37	1.080797
C20	H38	1.077860
C22	H39	1.078609

Solvation input


CPCM Dielectric	-0.02708001Eh
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	-1817.03401890	Eh
Nuclear Repulsion	2160.88545031	Eh
Electronic Energy	-3977.91946922	Eh
One Electron Energy	-6786.95300677	Eh
Two Electron Energy	2809.03353755	Eh
Potential Energy	-3628.96818391	Eh
Kinetic Energy	1811.93416500	Eh
Virial Ratio	2.00281459
Dispersion correction	-0.021907695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.15911	29.99829	-1.16081
y	21.78001	-22.96404	-1.18404
z	6.53024	-6.85252	-0.32229
μ [Debye]			4.29354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0340189	Eh
Final Single Point Energy	-1817.0559266
CPCM Dielectric	-0.02708001	Eh
Nuclear Repulsion	2160.88545031	Eh
Dispersion correction	-0.021907695	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License