propiconazole_RR_CONF139_gas

Title:	propiconazole_RR_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207433
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_CONF139_gas
Cl	0.448151	-1.314396	2.297286
Cl	1.567769	-5.351885	-0.991899
O	-0.768001	0.707734	0.553455
O	0.060292	1.103844	-1.498955
N	1.339914	2.648549	0.472920
N	0.901332	3.145210	1.633279
N	0.995796	4.758399	0.077304
C	0.348310	0.520985	-0.257087
C	-1.713664	1.532479	-0.106067
C	-1.330598	1.339648	-1.565337
C	-3.120486	1.097762	0.246274
C	1.584769	1.244013	0.303008
C	0.642489	-0.967345	-0.407147
C	-4.177541	1.986288	-0.400540
C	0.701359	-1.846088	0.674164
C	0.899622	-1.490892	-1.669923
C	-5.592936	1.573529	-0.024559
C	0.982964	-3.192909	0.498742
C	1.184123	-2.830824	-1.868762
C	1.382783	3.624926	-0.447311
C	1.219107	-3.677473	-0.775304
C	0.709921	4.410083	1.350841
H	-1.567637	2.579640	0.193717
H	-1.858534	0.483503	-2.006649
H	-1.505656	2.218522	-2.185356
H	-3.236910	1.123623	1.332796
H	-3.263596	0.056186	-0.058722
H	2.421582	1.104137	-0.383521
H	1.866697	0.831582	1.269172
H	-4.075085	1.961514	-1.490206
H	-4.009419	3.026260	-0.105643
H	0.872888	-0.832276	-2.526278
H	-5.806351	0.553270	-0.346278
H	-5.742748	1.615185	1.055095
H	-6.333439	2.226536	-0.485762
H	1.017295	-3.853769	1.353026
H	1.375608	-3.209217	-2.862780
H	1.703773	3.463745	-1.464306
H	0.361838	5.111484	2.092796

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	1.726654
Cl2	C21	1.723988
O3	C9	1.417551
O3	C8	1.392122
O4	C10	1.412298
O4	C8	1.401754
N5	C12	1.435808
N5	C20	1.342377
N5	N6	1.336211
N6	C22	1.310081
N7	C22	1.350905
N7	C20	1.307571
C8	C12	1.537955
C8	C13	1.524528
C9	C10	1.520984
C9	C11	1.514025
C9	H23	1.098972
C10	H24	1.098388
C10	H25	1.089719
C11	C14	1.524865
C11	H27	1.094707
C11	H26	1.093048
C12	H28	1.091395
C12	H29	1.087684
C13	C15	1.394593
C13	C16	1.390979
C14	C17	1.521537
C14	H30	1.094752
C14	H31	1.093970
C15	C18	1.387084
C16	C19	1.384159
C16	H32	1.080664
C17	H33	1.090861
C17	H34	1.090794
C17	H35	1.089711
C18	C21	1.383387
C18	H36	1.080609
C19	C21	1.383361
C19	H37	1.080703
C20	H38	1.078560
C22	H39	1.078713

Total SCF energy

	Value	Units
Total Energy	-1817.01897130	Eh
Nuclear Repulsion	2151.45982043	Eh
Electronic Energy	-3968.47879173	Eh
One Electron Energy	-6768.11610908	Eh
Two Electron Energy	2799.63731736	Eh
Potential Energy	-3628.93369770	Eh
Kinetic Energy	1811.91472640	Eh
Virial Ratio	2.00281704
Dispersion correction	-0.021270677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.84083	28.33428	-0.50655
y	26.39068	-26.87788	-0.48719
z	-8.02709	7.02873	-0.99836
μ [Debye]			3.10336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0189713	Eh
Final Single Point Energy	-1817.04024197
Nuclear Repulsion	2151.45982043	Eh
Dispersion correction	-0.021270677	Eh

Report data

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