Pyraclofos_CONF232_water

Title:	Pyraclofos_CONF232_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393560
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_CONF232_water
Cl	-6.657984	-1.237710	-1.006767
S	2.635012	0.396526	-1.764296
P	3.210961	0.666377	0.202918
O	1.985327	1.474338	0.916474
O	4.280947	1.829325	0.093165
O	3.597637	-0.568802	0.926916
N	-1.205141	0.038540	0.876892
N	-0.710964	-0.597548	1.943180
C	2.591564	-1.436416	-1.877745
C	1.335023	-2.070231	-1.313736
C	0.814253	0.790053	1.100427
C	-2.505444	-0.255397	0.422003
C	-0.309038	0.891646	0.327113
C	0.518576	-0.158151	2.091367
C	0.071455	-1.703683	-2.072279
C	5.321768	2.019568	1.086802
C	-2.967908	0.258941	-0.784180
C	-3.330939	-1.074686	1.184274
C	-4.247511	-0.038822	-1.222594
C	-4.607248	-1.378028	0.743220
C	4.790420	2.555164	2.392085
C	-5.061127	-0.857545	-0.457425
H	3.493739	-1.828813	-1.413219
H	2.674881	-1.624967	-2.949466
H	1.484954	-3.152610	-1.357788
H	1.234423	-1.822871	-0.254863
H	-0.512406	1.509065	-0.530801
H	-0.104533	-0.627128	-2.071958
H	-0.802629	-2.179970	-1.627935
H	0.131889	-2.028468	-3.112515
H	1.143763	-0.515696	2.894884
H	6.007222	2.727114	0.626057
H	5.856017	1.079883	1.229730
H	-2.350094	0.891535	-1.406023
H	-2.986172	-1.484577	2.121878
H	-4.595774	0.368944	-2.161464
H	-5.238814	-2.019210	1.342669
H	5.634946	2.772535	3.046333
H	4.232771	3.480354	2.249489
H	4.154448	1.835685	2.908065

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	1.730969
S2	P3	2.067479
S2	C9	1.836963
P3	O5	1.584097
P3	O4	1.632220
P3	O6	1.483023
O4	C11	1.368758
O5	C16	1.451487
N7	N8	1.336334
N7	C13	1.353901
N7	C12	1.408585
N8	C14	1.314077
C9	H24	1.091366
C9	H23	1.087970
C9	C10	1.516154
C10	H25	1.093601
C10	H26	1.092025
C10	C15	1.518667
C11	C13	1.367523
C11	C14	1.403025
C12	C17	1.390429
C12	C18	1.390587
C13	H27	1.076374
C14	H31	1.079044
C15	H28	1.090845
C15	H30	1.091434
C15	H29	1.090098
C16	H33	1.090348
C16	H32	1.087545
C16	C21	1.507633
C17	H34	1.080999
C17	C19	1.385010
C18	H35	1.079804
C18	C20	1.384019
C19	H36	1.081220
C19	C22	1.384833
C20	C22	1.385084
C20	H37	1.081355
C21	H38	1.090190
C21	H39	1.089625
C21	H40	1.090113

Solvation input


CPCM Dielectric	-0.03328562Eh
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	-2079.46428679	Eh
Nuclear Repulsion	2308.63283064	Eh
Electronic Energy	-4388.09711743	Eh
One Electron Energy	-7448.60449910	Eh
Two Electron Energy	3060.50738168	Eh
Potential Energy	-4152.99798704	Eh
Kinetic Energy	2073.53370025	Eh
Virial Ratio	2.00286014
Dispersion correction	-0.021780589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.08267	-23.55090	0.53177
y	-1.09048	1.89402	0.80354
z	0.68512	-1.62057	-0.93545
μ [Debye]			3.41352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46428679	Eh
Final Single Point Energy	-2079.48606738
CPCM Dielectric	-0.03328562	Eh
Nuclear Repulsion	2308.63283064	Eh
Dispersion correction	-0.021780589	Eh

Report data

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