propiconazole_RR_CONF44_gas

Title:	propiconazole_RR_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207373
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_CONF44_gas
Cl	-0.709415	-0.659579	2.286786
Cl	2.199536	-4.042326	-0.621086
O	-1.910269	1.195499	0.289357
O	-0.711124	1.864869	-1.456287
N	1.579132	2.186641	0.563296
N	2.190222	2.685993	-0.513721
N	3.658464	1.595517	0.785804
C	-0.603597	1.300833	-0.187327
C	-2.781776	1.012430	-0.817686
C	-1.892704	1.350521	-2.027881
C	-3.354825	-0.393110	-0.877313
C	0.156453	2.268892	0.730767
C	0.093115	-0.059580	-0.259863
C	-4.175031	-0.808002	0.340036
C	0.072745	-0.990122	0.776232
C	0.834600	-0.387366	-1.390815
C	-5.415743	0.042506	0.577030
C	0.713291	-2.215148	0.672454
C	1.486016	-1.601276	-1.518738
C	2.468840	1.528752	1.322536
C	1.409637	-2.516799	-0.484368
C	3.433710	2.311934	-0.335760
H	-3.589290	1.743283	-0.713554
H	-1.690497	0.456685	-2.632045
H	-2.321766	2.112568	-2.678667
H	-2.536312	-1.104567	-1.025219
H	-3.979835	-0.455858	-1.776001
H	-0.075056	2.030881	1.767465
H	-0.175959	3.286929	0.529468
H	-3.540192	-0.792616	1.227648
H	-4.476080	-1.849454	0.204154
H	0.912509	0.333813	-2.192099
H	-5.166312	1.072724	0.832980
H	-6.059226	0.066516	-0.304608
H	-6.007569	-0.354602	1.401516
H	0.674026	-2.920210	1.490455
H	2.051806	-1.827308	-2.411214
H	2.202761	1.030286	2.242430
H	4.210469	2.569804	-1.038330

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	1.732861
Cl2	C21	1.723330
O3	C9	1.420768
O3	C8	1.394889
O4	C10	1.409753
O4	C8	1.392824
N5	C12	1.434861
N5	C20	1.341955
N5	N6	1.335196
N6	C22	1.310669
N7	C22	1.349694
N7	C20	1.306807
C8	C12	1.535484
C8	C13	1.530161
C9	C10	1.539262
C9	C11	1.519040
C9	H23	1.094106
C10	H24	1.097654
C10	H25	1.090107
C11	C14	1.525389
C11	H27	1.096456
C11	H26	1.094537
C12	H29	1.089687
C12	H28	1.088572
C13	C15	1.392773
C13	C16	1.391509
C14	C17	1.522792
C14	H31	1.092573
C14	H30	1.091381
C15	C18	1.386275
C16	C19	1.383577
C16	H32	1.080845
C17	H34	1.091757
C17	H33	1.090447
C17	H35	1.089830
C18	C21	1.383520
C18	H36	1.080639
C19	C21	1.383451
C19	H37	1.080612
C20	H38	1.079570
C22	H39	1.078636

Total SCF energy

	Value	Units
Total Energy	-1817.01534509	Eh
Nuclear Repulsion	2231.53993432	Eh
Electronic Energy	-4048.55527941	Eh
One Electron Energy	-6928.30000350	Eh
Two Electron Energy	2879.74472409	Eh
Potential Energy	-3628.94065330	Eh
Kinetic Energy	1811.92530821	Eh
Virial Ratio	2.00280919
Dispersion correction	-0.024122824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.51801	27.97853	-1.53948
y	11.90612	-12.05201	-0.14589
z	-7.21100	6.82331	-0.38770
μ [Debye]			4.05224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01534509	Eh
Final Single Point Energy	-1817.03946791
Nuclear Repulsion	2231.53993432	Eh
Dispersion correction	-0.024122824	Eh

Report data

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