oxpoconazole_CONF109_gas

Title:	oxpoconazole_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435899
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF109_gas
Cl	-6.072370	1.565225	-1.954722
O	2.795580	1.659201	-0.323982
O	2.205796	-1.345458	2.432456
N	2.366861	-0.443791	0.352987
N	1.744677	-2.687085	0.661405
N	0.456081	-4.231230	-0.244215
C	2.576798	0.940188	0.861795
C	2.781834	-0.544190	-1.068858
C	3.487480	0.814089	-1.195592
C	1.334301	1.509724	1.540979
C	3.798921	1.056430	1.774291
C	3.766387	-1.673298	-1.345093
C	1.610842	-0.594996	-2.048813
C	0.059679	1.445728	0.713270
C	2.133589	-1.440044	1.231751
C	-1.136014	2.048307	1.453116
C	-2.393409	1.950530	0.637861
C	2.315491	-3.899604	0.963341
C	0.610597	-2.958685	-0.047905
C	-2.771735	2.973880	-0.224491
C	-3.182134	0.804872	0.679465
C	1.520361	-4.829679	0.369294
C	-3.898940	2.865251	-1.023520
C	-4.312197	0.676621	-0.111894
C	-4.663692	1.711926	-0.962934
H	4.549742	0.727262	-0.927860
H	3.427623	1.219628	-2.205811
H	1.558184	2.552037	1.789250
H	1.188675	0.997724	2.493667
H	4.009338	2.112657	1.943668
H	4.685953	0.605889	1.327214
H	3.632589	0.579181	2.734851
H	3.291544	-2.651478	-1.383208
H	4.561443	-1.702961	-0.598615
H	4.233507	-1.507645	-2.317677
H	1.106070	-1.557407	-2.041601
H	0.878961	0.184915	-1.842192
H	1.981539	-0.444324	-3.063904
H	0.196225	1.971151	-0.234426
H	-0.176377	0.408338	0.460071
H	-0.928117	3.094318	1.694821
H	-1.270996	1.533677	2.408612
H	3.215927	-3.978936	1.547150
H	-0.077374	-2.184225	-0.349086
H	-2.177506	3.878664	-0.274354
H	-2.913324	-0.005806	1.346734
H	1.653385	-5.899386	0.353700
H	-4.182023	3.671538	-1.686026
H	-4.916069	-0.219090	-0.065033

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	C25	1.729028
O2	C7	1.403892
O2	C9	1.397370
O3	C15	1.206587
N4	C7	1.489415
N4	C8	1.484562
N4	C15	1.348763
N5	C15	1.425363
N5	C18	1.373753
N5	C19	1.364927
N6	C22	1.366465
N6	C19	1.296836
C7	C11	1.529623
C7	C10	1.526257
C8	C12	1.523330
C8	C13	1.527781
C8	C9	1.535877
C9	H27	1.090223
C9	H26	1.098918
C10	C14	1.521137
C10	H29	1.091314
C10	H28	1.094613
C11	H30	1.090220
C11	H31	1.090729
C11	H32	1.085407
C12	H35	1.091587
C12	H34	1.090974
C12	H33	1.088010
C13	H38	1.091113
C13	H37	1.089313
C13	H36	1.086776
C14	H40	1.093623
C14	H39	1.092173
C14	C16	1.529757
C16	H42	1.093635
C16	H41	1.093518
C16	C17	1.501747
C17	C20	1.390693
C17	C21	1.391528
C18	C22	1.360207
C18	H43	1.076063
C19	H44	1.078797
C20	H45	1.083618
C20	C23	1.385943
C21	H46	1.083838
C21	C24	1.385547
C22	H47	1.078059
C23	H48	1.081272
C23	C25	1.385162
C24	H49	1.081275
C24	C25	1.385523

Total SCF energy

	Value	Units
Total Energy	-1513.49431521	Eh
Nuclear Repulsion	2393.29197462	Eh
Electronic Energy	-3906.78628983	Eh
One Electron Energy	-6823.29123201	Eh
Two Electron Energy	2916.50494218	Eh
Potential Energy	-3021.69398497	Eh
Kinetic Energy	1508.19966975	Eh
Virial Ratio	2.00351057
Dispersion correction	-0.028550707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.06716	-32.29824	1.76892
y	1.32585	-0.43622	0.88963
z	3.54111	-3.89732	-0.35621
μ [Debye]			5.11363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49431521	Eh
Final Single Point Energy	-1513.52286592
Nuclear Repulsion	2393.29197462	Eh
Dispersion correction	-0.028550707	Eh

Report data

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