propiconazole_RR_CONF108_water

Title:	propiconazole_RR_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207211
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_RR_CONF108_water
Cl	0.509466	-0.071066	-2.968795
Cl	2.054245	-4.244660	-0.045227
O	-1.181483	1.489888	0.922125
O	-1.465022	1.336803	-1.306913
N	1.619328	2.181223	0.517607
N	1.516330	2.754105	1.719747
N	3.370227	1.493468	1.607927
C	-0.518290	1.220139	-0.279334
C	-2.590759	1.453555	0.693755
C	-2.656298	1.885585	-0.759876
C	-3.190587	0.083143	0.969493
C	0.581583	2.280893	-0.476029
C	0.087068	-0.179882	-0.266351
C	-4.714533	0.110876	0.974755
C	0.581084	-0.812624	-1.405714
C	0.242517	-0.845949	0.946105
C	-5.314202	-1.260839	1.240884
C	1.180954	-2.062123	-1.348444
C	0.839387	-2.091370	1.033718
C	2.718349	1.425729	0.474737
C	1.302822	-2.691677	-0.122933
C	2.587193	2.317534	2.328628
H	-3.041190	2.196118	1.355982
H	-3.507613	1.478776	-1.305658
H	-2.669616	2.975514	-0.858626
H	-2.836080	-0.266098	1.943639
H	-2.837850	-0.642138	0.228729
H	0.145244	3.277911	-0.428993
H	1.040569	2.168551	-1.456719
H	-5.088867	0.486433	0.018087
H	-5.061133	0.816981	1.734885
H	-0.110234	-0.382812	1.855878
H	-4.983229	-1.659367	2.201554
H	-6.403754	-1.221387	1.258884
H	-5.023513	-1.976665	0.469986
H	1.549884	-2.530920	-2.249877
H	0.941272	-2.577642	1.993412
H	3.015519	0.866763	-0.398914
H	2.820515	2.613526	3.339142

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	1.731548
Cl2	C21	1.726972
O3	C9	1.428122
O3	C8	1.398604
O4	C10	1.421109
O4	C8	1.402081
N5	C12	1.440195
N5	N6	1.335643
N5	C20	1.334337
N6	C22	1.306935
N7	C22	1.345971
N7	C20	1.309066
C8	C12	1.540652
C8	C13	1.525348
C9	C11	1.521136
C9	C10	1.517889
C9	H23	1.092169
C10	H25	1.094474
C10	H24	1.090004
C11	C14	1.524207
C11	H27	1.095074
C11	H26	1.093894
C12	H28	1.089334
C12	H29	1.088596
C13	C15	1.393758
C13	C16	1.392070
C14	C17	1.520536
C14	H31	1.093853
C14	H30	1.093793
C15	C18	1.387217
C16	C19	1.383836
C16	H32	1.080100
C17	H33	1.091446
C17	H35	1.091417
C17	H34	1.090415
C18	C21	1.383137
C18	H36	1.080954
C19	C21	1.383106
C19	H37	1.080673
C20	H38	1.078897
C22	H39	1.078512

Solvation input


CPCM Dielectric	-0.02887006Eh
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	-1817.03287617	Eh
Nuclear Repulsion	2195.00408885	Eh
Electronic Energy	-4012.03696502	Eh
One Electron Energy	-6855.58861311	Eh
Two Electron Energy	2843.55164810	Eh
Potential Energy	-3628.96718342	Eh
Kinetic Energy	1811.93430725	Eh
Virial Ratio	2.00281388
Dispersion correction	-0.022665050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.54834	31.51335	-2.03498
y	11.22578	-10.96067	0.26511
z	13.21263	-13.77583	-0.56320
μ [Debye]			5.40910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03287617	Eh
Final Single Point Energy	-1817.05554122
CPCM Dielectric	-0.02887006	Eh
Nuclear Repulsion	2195.00408885	Eh
Dispersion correction	-0.022665050	Eh

Report data

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