propiconazole_RR_CONF31_gas

Title:	propiconazole_RR_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434891
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_CONF31_gas
Cl	-0.642313	-0.431353	2.450795
Cl	1.738255	-4.162912	-0.510156
O	-1.808621	1.464726	0.460606
O	-0.627806	1.940375	-1.390446
N	1.759134	2.183942	0.478167
N	2.309070	2.692349	-0.627507
N	3.811150	1.468239	0.503871
C	-0.527044	1.428359	-0.091744
C	-2.751926	1.533090	-0.596699
C	-1.965138	2.312108	-1.643822
C	-3.219464	0.163594	-1.068075
C	0.363427	2.341362	0.772365
C	0.040493	0.012172	-0.163847
C	-3.856463	-0.678350	0.029635
C	0.010670	-0.876520	0.907865
C	0.656097	-0.425137	-1.333171
C	-4.303382	-2.041664	-0.476834
C	0.524235	-2.160796	0.808596
C	1.184974	-1.697527	-1.454430
C	2.667806	1.447176	1.136187
C	1.104175	-2.565504	-0.379954
C	3.538184	2.241408	-0.568509
H	-3.606420	2.103170	-0.221318
H	-2.223567	2.040671	-2.669150
H	-2.096913	3.393836	-1.529783
H	-2.386972	-0.385879	-1.519698
H	-3.946855	0.322727	-1.871925
H	0.211940	2.110076	1.825376
H	0.076896	3.380292	0.608595
H	-4.713774	-0.141963	0.448194
H	-3.150125	-0.807963	0.851315
H	0.723821	0.250320	-2.173113
H	-5.032919	-1.951273	-1.283445
H	-3.458128	-2.614779	-0.861050
H	-4.763419	-2.629207	0.317505
H	0.475135	-2.832264	1.653824
H	1.656785	-2.007816	-2.375807
H	2.449524	0.929188	2.057955
H	4.269182	2.484384	-1.323603

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	1.733549
Cl2	C21	1.723578
O3	C8	1.396013
O3	C9	1.418588
O4	C8	1.399621
O4	C10	1.410972
N5	N6	1.335448
N5	C12	1.435037
N5	C20	1.342199
N6	C22	1.310553
N7	C20	1.306714
N7	C22	1.349926
C8	C12	1.540519
C8	C13	1.527378
C9	C11	1.521942
C9	H23	1.093646
C9	C10	1.523933
C10	H25	1.095676
C10	H24	1.091678
C11	H27	1.095717
C11	C14	1.523025
C11	H26	1.094955
C12	H29	1.090090
C12	H28	1.088703
C13	C15	1.392562
C13	C16	1.391950
C14	H31	1.091270
C14	H30	1.094479
C14	C17	1.521471
C15	C18	1.386711
C16	C19	1.383254
C16	H32	1.079968
C17	H34	1.091117
C17	H33	1.091337
C17	H35	1.089869
C18	C21	1.383029
C18	H36	1.080597
C19	H37	1.080657
C19	C21	1.383623
C20	H38	1.079636
C22	H39	1.078685

Total SCF energy

	Value	Units
Total Energy	-1817.01550339	Eh
Nuclear Repulsion	2236.55851900	Eh
Electronic Energy	-4053.57402238	Eh
One Electron Energy	-6938.43574040	Eh
Two Electron Energy	2884.86171801	Eh
Potential Energy	-3628.93738719	Eh
Kinetic Energy	1811.92188381	Eh
Virial Ratio	2.00281117
Dispersion correction	-0.024212326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.63719	23.97701	-1.66018
y	9.80402	-9.56054	0.24348
z	-10.23244	9.96011	-0.27233
μ [Debye]			4.32079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01550339	Eh
Final Single Point Energy	-1817.03971571
Nuclear Repulsion	2236.558519	Eh
Dispersion correction	-0.024212326	Eh

Report data

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