prothioconazole_CONF4_gas

Title:	prothioconazole_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212440
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
prothioconazole_CONF4_gas
Cl	-0.571720	-2.244659	-0.714383
Cl	2.810102	-2.282652	-0.330864
S	-2.848022	2.920924	0.182444
O	-0.030501	1.448904	0.691950
N	-2.456784	0.552979	-0.990735
N	-3.186377	-0.513085	-1.420922
N	-4.572838	0.919054	-0.494656
C	-0.395527	-0.874513	0.422533
C	0.161101	-1.211480	1.760632
C	-1.300946	-0.917155	1.611216
C	-0.053385	0.444812	-0.274543
C	-1.080649	0.749846	-1.382495
C	1.334750	0.400763	-0.951017
C	2.489991	0.401227	0.010376
C	3.208217	-0.740986	0.356090
C	2.894361	1.601368	0.595822
C	-3.313872	1.452815	-0.439883
C	-4.443855	-0.248985	-1.038709
C	4.266607	-0.700045	1.252906
C	3.945040	1.660566	1.493565
C	4.632401	0.503708	1.827638
H	0.787429	-0.466883	2.233040
H	0.465166	-2.234547	1.932692
H	-1.993378	-1.745502	1.681959
H	-1.681799	0.020303	1.994407
H	-0.893846	0.135515	-2.262807
H	-0.978825	1.796427	-1.682524
H	1.416061	1.294252	-1.577997
H	1.391077	-0.453956	-1.625497
H	-0.844751	1.990060	0.659705
H	-2.730498	-1.417030	-1.464949
H	2.361584	2.506439	0.339428
H	-5.242826	-0.957986	-1.199145
H	4.799559	-1.609431	1.493584
H	4.226576	2.608916	1.930892
H	5.456973	0.535111	2.527111

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	C8	1.789112
Cl2	C15	1.734109
S3	C17	1.661220
O4	C11	1.393855
O4	H30	0.978209
N5	C12	1.444292
N5	N6	1.361565
N5	C17	1.359317
N6	C18	1.340555
N6	H31	1.013351
N7	C17	1.368538
N7	C18	1.294969
C8	C11	1.530880
C8	C10	1.494848
C8	C9	1.487915
C9	C10	1.498844
C9	H22	1.081610
C9	H23	1.081076
C10	H25	1.081994
C10	H24	1.081954
C11	C13	1.544822
C11	C12	1.541387
C12	H27	1.093489
C12	H26	1.089609
C13	C14	1.502950
C13	H28	1.094549
C13	H29	1.090248
C14	C16	1.395206
C14	C15	1.392845
C15	C19	1.387856
C16	C20	1.383247
C16	H32	1.081084
C18	H33	1.080174
C19	C21	1.383164
C19	H34	1.081178
C20	C21	1.386503
C20	H35	1.081612
C21	H36	1.081743

Total SCF energy

	Value	Units
Total Energy	-2100.64190375	Eh
Nuclear Repulsion	2224.76282273	Eh
Electronic Energy	-4325.40472648	Eh
One Electron Energy	-7309.66469628	Eh
Two Electron Energy	2984.25996980	Eh
Potential Energy	-4195.97068423	Eh
Kinetic Energy	2095.32878048	Eh
Virial Ratio	2.00253570
Dispersion correction	-0.023910001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.17801	-2.75496	0.42306
y	7.82853	-9.58617	-1.75764
z	5.82698	-6.61477	-0.78780
μ [Debye]			5.01250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2100.64190375	Eh
Final Single Point Energy	-2100.66581375
Nuclear Repulsion	2224.76282273	Eh
Dispersion correction	-0.023910001	Eh

Report data

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