propiconazole_RR_CONF197_water

Title:	propiconazole_RR_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207155
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_CONF197_water
Cl	0.418434	-1.151202	2.409564
Cl	1.114548	-5.385184	-0.745983
O	-0.689110	0.913346	0.646210
O	0.033449	1.142485	-1.458936
N	1.521180	2.663529	0.391049
N	1.859153	3.505539	-0.589092
N	0.878735	4.616124	1.096893
C	0.360503	0.591643	-0.220269
C	-1.790908	1.451739	-0.087733
C	-1.381116	1.183841	-1.531313
C	-3.080643	0.797047	0.374623
C	1.663660	1.237824	0.259989
C	0.537885	-0.922553	-0.315388
C	-4.346292	1.541866	-0.038708
C	0.569890	-1.762542	0.796690
C	0.713999	-1.513108	-1.562981
C	-4.596448	1.622702	-1.537609
C	0.745652	-3.132767	0.674040
C	0.889242	-2.877979	-1.715845
C	0.930260	3.337514	1.378457
C	0.899006	-3.678546	-0.588022
C	1.460195	4.656166	-0.116609
H	-1.836303	2.532180	0.101497
H	-1.786671	0.233670	-1.900239
H	-1.661936	1.975613	-2.222910
H	-3.057758	0.746510	1.465775
H	-3.114926	-0.236672	0.015485
H	2.467389	1.033800	-0.445073
H	1.960629	0.823779	1.222131
H	-4.320649	2.551637	0.381176
H	-5.194940	1.042413	0.433985
H	0.714232	-0.895572	-2.449826
H	-3.857777	2.239817	-2.050571
H	-4.585129	0.634315	-2.000637
H	-5.571085	2.066935	-1.741835
H	0.761968	-3.760983	1.553559
H	1.016659	-3.302020	-2.701700
H	0.577565	2.869263	2.282588
H	1.598884	5.570688	-0.671416

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	1.731484
Cl2	C21	1.727433
O3	C9	1.429160
O3	C8	1.398559
O4	C10	1.417019
O4	C8	1.394520
N5	C12	1.438788
N5	N6	1.335621
N5	C20	1.333573
N6	C22	1.306273
N7	C22	1.346212
N7	C20	1.310258
C8	C12	1.531801
C8	C13	1.527515
C9	C10	1.524343
C9	C11	1.518490
C9	H23	1.097826
C10	H24	1.096999
C10	H25	1.088149
C11	C14	1.525603
C11	H27	1.094865
C11	H26	1.092561
C12	H29	1.088734
C12	H28	1.088448
C13	C15	1.394031
C13	C16	1.391495
C14	C17	1.521781
C14	H30	1.093891
C14	H31	1.092289
C15	C18	1.386886
C16	C19	1.384540
C16	H32	1.080669
C17	H34	1.091527
C17	H33	1.090686
C17	H35	1.090398
C18	C21	1.383544
C18	H36	1.080960
C19	C21	1.383108
C19	H37	1.080720
C20	H38	1.077546
C22	H39	1.078608

Solvation input


CPCM Dielectric	-0.02647291Eh
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	-1817.03371752	Eh
Nuclear Repulsion	2165.30670030	Eh
Electronic Energy	-3982.34041782	Eh
One Electron Energy	-6795.77856825	Eh
Two Electron Energy	2813.43815043	Eh
Potential Energy	-3628.97252953	Eh
Kinetic Energy	1811.93881201	Eh
Virial Ratio	2.00281185
Dispersion correction	-0.021871690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.34266	25.33983	-1.00283
y	24.03415	-25.19417	-1.16002
z	-10.38767	9.85101	-0.53666
μ [Debye]			4.12940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03371752	Eh
Final Single Point Energy	-1817.05558921
CPCM Dielectric	-0.02647291	Eh
Nuclear Repulsion	2165.3067003	Eh
Dispersion correction	-0.021871690	Eh

Report data

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