prothioconazole_CONF14_gas

Title:	prothioconazole_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212442
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_CONF14_gas
Cl	-0.885995	-2.466984	1.107874
Cl	3.021897	1.536544	-1.524572
S	-2.480458	2.349358	-1.518972
O	0.193224	1.156341	-0.148837
N	-2.444028	-0.273360	-1.020934
N	-3.317540	-1.281662	-0.747695
N	-4.473133	0.580203	-0.929520
C	-0.555505	-0.705884	1.085890
C	-0.066635	-0.124478	2.366417
C	-1.474655	0.126334	1.921572
C	-0.044997	-0.208780	-0.269766
C	-1.069262	-0.526743	-1.377602
C	1.273532	-0.893846	-0.687000
C	2.445022	-0.515216	0.167897
C	3.266838	0.575637	-0.108024
C	2.749213	-1.274826	1.295846
C	-3.154785	0.875942	-1.156801
C	-4.515156	-0.683289	-0.652375
C	4.329441	0.909418	0.720017
C	3.804649	-0.954892	2.131958
C	4.593956	0.148044	1.845175
H	0.647020	0.684639	2.297550
H	0.094030	-0.800653	3.195021
H	-2.270664	-0.380777	2.450712
H	-1.734126	1.113173	1.559693
H	-0.995294	-1.571665	-1.678554
H	-0.842260	0.084969	-2.254973
H	1.471172	-0.630517	-1.728915
H	1.147380	-1.977644	-0.660371
H	-0.528114	1.675606	-0.554748
H	-2.984040	-2.072043	-0.209204
H	2.134695	-2.139090	1.517742
H	-5.403014	-1.237696	-0.385264
H	4.947715	1.762727	0.478086
H	4.011720	-1.566274	2.999966
H	5.423071	0.412813	2.487637

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	1.791977
Cl2	C15	1.729146
S3	C17	1.660373
O4	C11	1.391017
O4	H30	0.977102
N5	C12	1.442705
N5	N6	1.361747
N5	C17	1.358135
N6	C18	1.342170
N6	H31	1.012866
N7	C17	1.370095
N7	C18	1.294213
C8	C11	1.531514
C8	C10	1.495255
C8	C9	1.488884
C9	C10	1.497770
C9	H23	1.081485
C9	H22	1.081072
C10	H25	1.082651
C10	H24	1.082026
C11	C13	1.543346
C11	C12	1.541921
C12	H27	1.093390
C12	H26	1.089911
C13	C14	1.498866
C13	H28	1.092699
C13	H29	1.091440
C14	C16	1.393488
C14	C15	1.393368
C15	C19	1.387871
C16	C20	1.383975
C16	H32	1.083431
C18	H33	1.080281
C19	C21	1.384066
C19	H34	1.081170
C20	C21	1.386260
C20	H35	1.081714
C21	H36	1.081800

Total SCF energy

	Value	Units
Total Energy	-2100.64094387	Eh
Nuclear Repulsion	2216.15174683	Eh
Electronic Energy	-4316.79269071	Eh
One Electron Energy	-7292.45944745	Eh
Two Electron Energy	2975.66675675	Eh
Potential Energy	-4195.96988547	Eh
Kinetic Energy	2095.32894160	Eh
Virial Ratio	2.00253516
Dispersion correction	-0.024076836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.94759	-2.00206	-0.05446
y	-5.08610	2.39541	-2.69070
z	9.72998	-8.71813	1.01185
μ [Debye]			7.30813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2100.64094387	Eh
Final Single Point Energy	-2100.66502071
Nuclear Repulsion	2216.15174683	Eh
Dispersion correction	-0.024076836	Eh

Report data

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