Pyraclofos_CONF230_water

Title:	Pyraclofos_CONF230_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393561
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF230_water
Cl	-7.034416	-0.636882	1.130670
S	4.001509	-0.541651	-0.516587
P	2.759769	1.041830	-0.028356
O	1.696190	1.218907	-1.241705
O	3.605986	2.335462	-0.384423
O	2.140246	0.930298	1.313187
N	-1.468513	-0.211657	-0.789826
N	-0.982832	-1.068909	-1.690823
C	3.556166	-1.789147	0.753069
C	2.260253	-2.527836	0.480098
C	0.537422	0.488193	-1.206955
C	-2.789330	-0.341795	-0.316970
C	-0.579258	0.754200	-0.461646
C	0.240680	-0.661504	-1.953001
C	2.273138	-3.334516	-0.806435
C	4.749695	2.737554	0.406604
C	-3.144664	0.201363	0.911632
C	-3.739922	-1.001417	-1.086675
C	-4.452610	0.113391	1.357538
C	-5.045133	-1.103800	-0.635027
C	4.344404	3.518037	1.632150
C	-5.396721	-0.536529	0.579599
H	3.553592	-1.302432	1.726054
H	4.404564	-2.475691	0.737967
H	2.095927	-3.197351	1.328899
H	1.424859	-1.823958	0.483459
H	-0.799244	1.557798	0.221160
H	1.322556	-3.847534	-0.952706
H	3.060183	-4.090400	-0.787844
H	2.441454	-2.704096	-1.680112
H	0.863848	-1.186142	-2.659843
H	5.349360	3.349008	-0.264469
H	5.342770	1.859782	0.673655
H	-2.411778	0.690154	1.539038
H	-3.473738	-1.430575	-2.041911
H	-4.722422	0.544425	2.311697
H	-5.781640	-1.614050	-1.240434
H	3.801095	2.905254	2.349941
H	5.244242	3.885459	2.125590
H	3.731652	4.380881	1.372311

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	C22	1.730836
S2	C9	1.834831
S2	P3	2.070676
P3	O4	1.623198
P3	O6	1.481886
P3	O5	1.586301
O4	C11	1.370363
O5	C16	1.447575
N7	C13	1.353276
N7	C12	1.408931
N7	N8	1.335126
N8	C14	1.315940
C9	C10	1.516432
C9	H24	1.091490
C9	H23	1.087933
C10	H25	1.093488
C10	C15	1.518574
C10	H26	1.092400
C11	C13	1.368656
C11	C14	1.402299
C12	C17	1.389513
C12	C18	1.389666
C13	H27	1.077213
C14	H31	1.078522
C15	H29	1.091396
C15	H30	1.090445
C15	H28	1.090041
C16	H33	1.092492
C16	H32	1.088032
C16	C21	1.508435
C17	H34	1.081516
C17	C19	1.384664
C18	C20	1.384935
C18	H35	1.080512
C19	C22	1.385255
C19	H36	1.081207
C20	C22	1.385903
C20	H37	1.081349
C21	H39	1.090041
C21	H40	1.089716
C21	H38	1.088996

Solvation input


CPCM Dielectric	-0.03251706Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.46528653	Eh
Nuclear Repulsion	2263.28487341	Eh
Electronic Energy	-4342.75015994	Eh
One Electron Energy	-7358.23764037	Eh
Two Electron Energy	3015.48748043	Eh
Potential Energy	-4152.98895455	Eh
Kinetic Energy	2073.52366802	Eh
Virial Ratio	2.00286547
Dispersion correction	-0.019713570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.30025	-29.77460	1.52565
y	-4.21257	4.31481	0.10225
z	4.07282	-3.59634	0.47648
μ [Debye]			4.07092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46528653	Eh
Final Single Point Energy	-2079.4850001
CPCM Dielectric	-0.03251706	Eh
Nuclear Repulsion	2263.28487341	Eh
Dispersion correction	-0.019713570	Eh

Report data

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