prothioconazole_CONF14_water

Title:	prothioconazole_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434508
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_CONF14_water
Cl	-0.826689	-2.444331	1.100159
Cl	3.098420	1.515725	-1.540595
S	-2.477837	2.372621	-1.436942
O	0.195093	1.176048	-0.215034
N	-2.440617	-0.289897	-1.080750
N	-3.287452	-1.267027	-0.692702
N	-4.408220	0.600840	-0.683693
C	-0.548447	-0.683215	1.053505
C	-0.091390	-0.071605	2.331550
C	-1.499955	0.138361	1.862986
C	-0.039983	-0.201485	-0.306897
C	-1.056410	-0.543958	-1.415589
C	1.281672	-0.880117	-0.720452
C	2.441216	-0.512885	0.155293
C	3.291130	0.560227	-0.104750
C	2.704437	-1.265113	1.300157
C	-3.134854	0.870195	-1.059840
C	-4.452904	-0.692792	-0.465522
C	4.339595	0.887643	0.744928
C	3.743143	-0.953759	2.161035
C	4.560433	0.133006	1.885568
H	0.602465	0.755302	2.269611
H	0.075019	-0.733381	3.170760
H	-2.295405	-0.380485	2.381218
H	-1.775101	1.116691	1.488333
H	-0.978952	-1.593103	-1.695268
H	-0.825103	0.032904	-2.312022
H	1.483030	-0.605885	-1.757894
H	1.155846	-1.963166	-0.711360
H	-0.556844	1.672008	-0.596196
H	-2.993408	-2.227053	-0.572400
H	2.072428	-2.117538	1.515991
H	-5.312311	-1.257156	-0.141910
H	4.982499	1.726351	0.514916
H	3.914281	-1.559223	3.040884
H	5.376139	0.390713	2.547620

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	1.783571
Cl2	C15	1.735444
S3	C17	1.682605
O4	C11	1.400463
O4	H30	0.978095
N5	C17	1.352115
N5	C12	1.446614
N5	N6	1.349998
N6	C18	1.318952
N6	H31	1.011229
N7	C17	1.354806
N7	C18	1.312661
C8	C11	1.530128
C8	C10	1.495197
C8	C9	1.488747
C9	C10	1.499231
C9	H22	1.081224
C9	H23	1.081625
C10	H25	1.083143
C10	H24	1.081899
C11	C13	1.542187
C11	C12	1.542598
C12	H26	1.088543
C12	H27	1.090809
C13	C14	1.498776
C13	H28	1.091803
C13	H29	1.090371
C14	C15	1.393394
C14	C16	1.394936
C15	C19	1.388680
C16	H32	1.082889
C16	C20	1.384544
C18	H33	1.077874
C19	C21	1.385390
C19	H34	1.081509
C20	H35	1.081670
C20	C21	1.387409
C21	H36	1.081713

Solvation input


CPCM Dielectric	-0.05054212Eh
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	-2100.67078849	Eh
Nuclear Repulsion	2221.66166060	Eh
Electronic Energy	-4322.33244909	Eh
One Electron Energy	-7303.74664000	Eh
Two Electron Energy	2981.41419091	Eh
Potential Energy	-4195.96110815	Eh
Kinetic Energy	2095.29031966	Eh
Virial Ratio	2.00256789
Dispersion correction	-0.024326668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.39836	-1.73298	-0.33461
y	-5.24053	0.39570	-4.84483
z	9.23216	-8.24604	0.98612
μ [Debye]			12.59583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2100.67078849	Eh
Final Single Point Energy	-2100.69511516
CPCM Dielectric	-0.05054212	Eh
Nuclear Repulsion	2221.6616606	Eh
Dispersion correction	-0.024326668	Eh

Report data

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