Pyraclofos_CONF210_water

Title:	Pyraclofos_CONF210_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393567
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_CONF210_water
Cl	-7.334361	0.053642	-0.825862
S	2.307313	0.082226	-1.311491
P	2.840478	-0.022554	0.685877
O	1.625507	0.782295	1.401598
O	4.056927	0.944157	0.985967
O	3.085795	-1.391323	1.188791
N	-1.730775	-0.134641	1.040747
N	-1.359698	-1.069161	1.919715
C	3.326723	-1.284187	-1.988078
C	4.817784	-1.003131	-2.019520
C	0.370603	0.234776	1.410312
C	-3.063062	-0.085251	0.583629
C	-0.706365	0.681961	0.697081
C	-0.083581	-0.863057	2.155717
C	5.570505	-2.152657	-2.672991
C	4.119563	2.326696	0.557374
C	-3.955710	-1.083268	0.958739
C	-3.493694	0.952941	-0.234530
C	-5.269096	-1.039961	0.525197
C	-4.806973	0.994471	-0.672288
C	5.141875	2.500312	-0.535839
C	-5.690289	-0.000531	-0.287777
H	2.937896	-1.414351	-2.999363
H	3.093651	-2.191899	-1.432797
H	5.003319	-0.076543	-2.565812
H	5.196853	-0.851547	-1.006623
H	-0.791744	1.497083	-0.001381
H	5.414271	-3.088233	-2.134033
H	6.642186	-1.953915	-2.685634
H	5.249176	-2.304098	-3.704391
H	0.462830	-1.485955	2.846348
H	4.390848	2.897166	1.444407
H	3.139213	2.678349	0.230397
H	-3.634671	-1.898947	1.588826
H	-2.827730	1.746701	-0.542505
H	-5.954600	-1.820626	0.824693
H	-5.130600	1.808164	-1.306571
H	5.235067	3.562752	-0.762628
H	6.123053	2.136055	-0.232014
H	4.845202	1.989326	-1.451178

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	1.730735
S2	P3	2.069957
S2	C9	1.834135
P3	O5	1.582508
P3	O6	1.478726
P3	O4	1.623636
O4	C11	1.369174
O5	C16	1.448803
N7	N8	1.335519
N7	C12	1.409392
N7	C13	1.354386
N8	C14	1.314021
C9	C10	1.517644
C9	H24	1.089312
C9	H23	1.091250
C10	H26	1.092077
C10	C15	1.521520
C10	H25	1.091523
C11	C13	1.366943
C11	C14	1.402551
C12	C17	1.390527
C12	C18	1.390205
C13	H27	1.076830
C14	H31	1.078674
C15	H28	1.090957
C15	H29	1.090027
C15	H30	1.090859
C16	H32	1.088972
C16	H33	1.091632
C16	C21	1.506778
C17	C19	1.383769
C17	H34	1.079541
C18	H35	1.080931
C18	C20	1.384940
C19	C22	1.385188
C19	H36	1.081227
C20	H37	1.081270
C20	C22	1.384964
C21	H39	1.089818
C21	H38	1.090365
C21	H40	1.089480

Solvation input


CPCM Dielectric	-0.03818779Eh
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	-2079.46537594	Eh
Nuclear Repulsion	2225.10625477	Eh
Electronic Energy	-4304.57163071	Eh
One Electron Energy	-7281.35858871	Eh
Two Electron Energy	2976.78695800	Eh
Potential Energy	-4152.99073196	Eh
Kinetic Energy	2073.52535602	Eh
Virial Ratio	2.00286470
Dispersion correction	-0.018540050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.55778	-43.71555	0.84224
y	1.27128	0.98467	2.25595
z	-13.09223	11.02310	-2.06913
μ [Debye]			8.06996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46537594	Eh
Final Single Point Energy	-2079.48391599
CPCM Dielectric	-0.03818779	Eh
Nuclear Repulsion	2225.10625477	Eh
Dispersion correction	-0.018540050	Eh

Report data

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