Pyraclofos_CONF29_water

Title:	Pyraclofos_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393553
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_CONF29_water
Cl	-6.919554	-1.356216	0.451297
S	3.699187	-0.362769	-0.700179
P	2.872344	0.506339	0.990451
O	1.833025	1.635886	0.443953
O	3.972484	1.433670	1.645338
O	2.265151	-0.443571	1.949322
N	-1.384936	0.524441	-0.374636
N	-0.925719	0.756127	-1.607061
C	3.120400	-2.098084	-0.533314
C	1.708448	-2.322238	-1.038787
C	0.646608	1.221450	-0.096691
C	-2.701888	0.064123	-0.180545
C	-0.463308	0.792404	0.579766
C	0.311173	1.178361	-1.457747
C	1.545111	-2.055915	-2.524674
C	5.079216	2.077068	0.975710
C	-3.050987	-0.574584	1.003312
C	-3.654524	0.253206	-1.174746
C	-4.351780	-1.005804	1.201367
C	-4.951995	-0.190966	-0.984118
C	4.655957	3.106793	-0.042774
C	-5.295024	-0.812716	0.205685
H	3.242327	-2.404031	0.503507
H	3.841570	-2.664015	-1.124971
H	1.460566	-3.365088	-0.825245
H	1.007118	-1.719014	-0.458647
H	-0.655881	0.700719	1.635302
H	2.201711	-2.700001	-3.111603
H	1.780303	-1.022211	-2.780573
H	0.520598	-2.245035	-2.845127
H	0.918394	1.442075	-2.309275
H	5.713820	1.310533	0.527579
H	5.643343	2.544877	1.779440
H	-2.320690	-0.756422	1.780013
H	-3.395386	0.750466	-2.098222
H	-4.615699	-1.498954	2.126732
H	-5.688601	-0.039662	-1.761180
H	5.548896	3.620194	-0.399514
H	4.168081	2.668786	-0.914436
H	3.992064	3.854301	0.390423

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	1.730553
S2	P3	2.072980
S2	C9	1.836888
P3	O4	1.629331
P3	O5	1.580863
P3	O6	1.480016
O4	C11	1.368078
O5	C16	1.444721
N7	C12	1.408519
N7	C13	1.353546
N7	N8	1.335451
N8	C14	1.315476
C9	C10	1.516363
C9	H23	1.087873
C9	H24	1.091065
C10	H25	1.092969
C10	C15	1.518376
C10	H26	1.091927
C11	C13	1.368791
C11	C14	1.402443
C12	C18	1.389857
C12	C17	1.389724
C13	H27	1.076869
C14	H31	1.078593
C15	H28	1.091080
C15	H29	1.090570
C15	H30	1.089992
C16	H33	1.087689
C16	H32	1.091384
C16	C21	1.508904
C17	H34	1.081510
C17	C19	1.384644
C18	H35	1.080383
C18	C20	1.384579
C19	H36	1.081273
C19	C22	1.385054
C20	H37	1.081345
C20	C22	1.385595
C21	H38	1.090039
C21	H40	1.089579
C21	H39	1.090719

Solvation input


CPCM Dielectric	-0.03428866Eh
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	-2079.46372528	Eh
Nuclear Repulsion	2290.19870477	Eh
Electronic Energy	-4369.66243005	Eh
One Electron Energy	-7411.84116424	Eh
Two Electron Energy	3042.17873419	Eh
Potential Energy	-4152.99388570	Eh
Kinetic Energy	2073.53016042	Eh
Virial Ratio	2.00286158
Dispersion correction	-0.020577030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.89756	-27.44589	1.45166
y	-0.41005	0.71278	0.30273
z	-10.78843	9.91165	-0.87678
μ [Debye]			4.37876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46372528	Eh
Final Single Point Energy	-2079.48430231
CPCM Dielectric	-0.03428866	Eh
Nuclear Repulsion	2290.19870477	Eh
Dispersion correction	-0.020577030	Eh

Report data

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