propiconazole_RR_CONF54_water

Title:	propiconazole_RR_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434728
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_CONF54_water
Cl	2.152078	-0.721424	-1.764666
Cl	0.035246	-5.295887	-0.042846
O	-0.940355	1.235741	0.884513
O	0.139251	1.290689	-1.087661
N	1.592232	2.621829	0.919356
N	1.056366	3.437851	1.831219
N	2.010944	4.622496	0.179893
C	0.175415	0.743202	0.202919
C	-1.868050	1.776817	-0.055916
C	-0.937536	2.211697	-1.175367
C	-2.924199	0.772242	-0.485692
C	1.430837	1.193786	0.965315
C	0.164874	-0.780279	0.118732
C	-3.851575	0.333087	0.640309
C	0.998787	-1.502128	-0.734148
C	-0.683523	-1.510369	0.944496
C	-4.787212	-0.784065	0.207061
C	0.965408	-2.887440	-0.790795
C	-0.738805	-2.893228	0.909469
C	2.140765	3.341260	-0.060661
C	0.086437	-3.570881	0.030380
C	1.339634	4.618352	1.347376
H	-2.344995	2.635176	0.422261
H	-1.387754	2.133721	-2.165265
H	-0.587336	3.239502	-1.036457
H	-2.448779	-0.100101	-0.947020
H	-3.521140	1.242066	-1.273197
H	2.323223	0.736737	0.541853
H	1.368187	0.878296	2.005338
H	-4.432841	1.194005	0.982644
H	-3.272346	-0.002473	1.503723
H	-1.325837	-0.991467	1.640575
H	-5.476565	-1.060518	1.005503
H	-5.385742	-0.493049	-0.658311
H	-4.225808	-1.679290	-0.067881
H	1.618499	-3.420801	-1.467106
H	-1.417631	-3.425528	1.560539
H	2.637244	2.896647	-0.908370
H	1.052646	5.521152	1.863037

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	1.732497
Cl2	C21	1.727318
O3	C9	1.427511
O3	C8	1.397178
O4	C8	1.402372
O4	C10	1.419654
N5	C12	1.437869
N5	N6	1.335866
N5	C20	1.333755
N6	C22	1.306877
N7	C20	1.310071
N7	C22	1.346733
C8	C13	1.525842
C8	C12	1.536346
C9	H23	1.092204
C9	C11	1.519648
C9	C10	1.519259
C10	H25	1.094678
C10	H24	1.090264
C11	H27	1.094183
C11	C14	1.523405
C11	H26	1.095368
C12	H29	1.088626
C12	H28	1.088378
C13	C15	1.394231
C13	C16	1.390933
C14	H31	1.092516
C14	H30	1.093729
C14	C17	1.520246
C15	C18	1.386871
C16	C19	1.384407
C16	H32	1.079978
C17	H35	1.091877
C17	H34	1.091695
C17	H33	1.090479
C18	H36	1.080925
C18	C21	1.383478
C19	H37	1.080759
C19	C21	1.383125
C20	H38	1.078324
C22	H39	1.078571

Solvation input


CPCM Dielectric	-0.02698166Eh
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	-1817.03422079	Eh
Nuclear Repulsion	2185.26931500	Eh
Electronic Energy	-4002.30353579	Eh
One Electron Energy	-6835.76115274	Eh
Two Electron Energy	2833.45761695	Eh
Potential Energy	-3628.96988570	Eh
Kinetic Energy	1811.93566491	Eh
Virial Ratio	2.00281387
Dispersion correction	-0.022985487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.12924	26.97597	-1.15327
y	16.94631	-17.80334	-0.85702
z	5.19613	-5.36829	-0.17216
μ [Debye]			3.67828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03422079	Eh
Final Single Point Energy	-1817.05720628
CPCM Dielectric	-0.02698166	Eh
Nuclear Repulsion	2185.269315	Eh
Dispersion correction	-0.022985487	Eh

Report data

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