prothioconazole_CONF15_water

Title:	prothioconazole_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434507
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
prothioconazole_CONF15_water
Cl	-1.322180	-2.928122	-0.493627
Cl	2.786486	-0.148391	2.556219
S	-1.690053	2.833514	-0.108276
O	-0.002269	0.450809	1.155069
N	-1.883298	0.425751	-1.278250
N	-2.833700	-0.354298	-1.834911
N	-3.798760	1.496736	-1.210270
C	-1.126294	-1.578005	0.653287
C	-1.246928	-1.928825	2.093461
C	-2.349239	-1.174698	1.405767
C	-0.093432	-0.551910	0.181626
C	-0.494975	0.027045	-1.188070
C	1.287222	-1.235650	0.061945
C	2.409040	-0.260717	-0.138183
C	3.120224	0.309720	0.916605
C	2.781579	0.117395	-1.427946
C	-2.486198	1.568504	-0.880363
C	-3.964863	0.322056	-1.771561
C	4.138378	1.228196	0.703195
C	3.791847	1.036670	-1.662108
C	4.469255	1.598796	-0.590608
H	-0.610502	-1.397069	2.788880
H	-1.423214	-2.965304	2.347387
H	-3.268220	-1.704462	1.193105
H	-2.481696	-0.125872	1.640697
H	-0.309567	-0.687686	-1.987735
H	0.100549	0.912893	-1.413154
H	1.277416	-1.944380	-0.766737
H	1.450078	-1.823388	0.966589
H	-0.446839	1.266528	0.850681
H	-2.647357	-1.299109	-2.143722
H	2.267492	-0.329079	-2.270681
H	-4.890118	-0.079418	-2.151733
H	4.672044	1.650975	1.543511
H	4.051149	1.306719	-2.676834
H	5.261689	2.316452	-0.754833

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	1.782302
Cl2	C15	1.734814
S3	C17	1.682324
O4	C11	1.400481
O4	H30	0.977595
N5	C12	1.447252
N5	C17	1.351920
N5	N6	1.349671
N6	H31	1.011314
N6	C18	1.319469
N7	C18	1.312445
N7	C17	1.355289
C8	C9	1.487188
C8	C10	1.491468
C8	C11	1.530405
C9	H22	1.082317
C9	C10	1.502238
C9	H23	1.081593
C10	H25	1.082946
C10	H24	1.081851
C11	C13	1.545325
C11	C12	1.540290
C12	H26	1.088430
C12	H27	1.090889
C13	H29	1.091026
C13	C14	1.499674
C13	H28	1.090462
C14	C15	1.394187
C14	C16	1.394720
C15	C19	1.387725
C16	H32	1.083433
C16	C20	1.385835
C18	H33	1.077872
C19	C21	1.385911
C19	H34	1.081514
C20	C21	1.386715
C20	H35	1.081588
C21	H36	1.081643

Solvation input


CPCM Dielectric	-0.05043735Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2100.67052842	Eh
Nuclear Repulsion	2213.95643666	Eh
Electronic Energy	-4314.62696508	Eh
One Electron Energy	-7288.30130333	Eh
Two Electron Energy	2973.67433825	Eh
Potential Energy	-4195.95970247	Eh
Kinetic Energy	2095.28917405	Eh
Virial Ratio	2.00256831
Dispersion correction	-0.023598484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70888	-1.11415	-0.40527
y	-0.52809	-3.06117	-3.58927
z	-5.59628	2.62651	-2.96977
μ [Debye]			11.88588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2100.67052842	Eh
Final Single Point Energy	-2100.6941269
CPCM Dielectric	-0.05043735	Eh
Nuclear Repulsion	2213.95643666	Eh
Dispersion correction	-0.023598484	Eh

Report data

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