Pyraclofos_CONF679_water

Title:	Pyraclofos_CONF679_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393517
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_CONF679_water
Cl	-7.174245	1.345903	0.524769
S	4.426378	-0.061266	-1.556662
P	2.850507	0.118011	-0.240455
O	1.718297	-0.833885	-0.919848
O	2.260157	1.563705	-0.539888
O	3.135935	-0.197036	1.180259
N	-1.569231	-0.507899	0.250003
N	-1.108455	-1.363514	1.166336
C	5.645496	-1.047856	-0.596138
C	5.586518	-2.542183	-0.844205
C	0.498978	-0.859065	-0.289935
C	-2.904083	-0.060441	0.311517
C	-0.621628	-0.165728	-0.655626
C	0.148354	-1.588388	0.855661
C	4.316607	-3.223231	-0.366776
C	2.188450	2.598486	0.470286
C	-3.750003	-0.545991	1.302647
C	-3.382788	0.862184	-0.611227
C	-5.063071	-0.112509	1.369285
C	-4.696160	1.295906	-0.545309
C	0.907368	2.500190	1.258682
C	-5.531760	0.805764	0.444047
H	5.536824	-0.802159	0.458927
H	6.604901	-0.645744	-0.921730
H	5.745255	-2.743407	-1.905679
H	6.446956	-2.969184	-0.321141
H	-0.785267	0.514557	-1.473615
H	4.117980	-3.010636	0.684620
H	4.401061	-4.304757	-0.474261
H	3.446480	-2.912221	-0.944733
H	0.756121	-2.259391	1.442090
H	2.239579	3.535606	-0.081129
H	3.061792	2.548474	1.121829
H	-3.394249	-1.262542	2.027682
H	-2.752845	1.262043	-1.392743
H	-5.711003	-0.497537	2.144543
H	-5.055601	2.014106	-1.269014
H	0.032531	2.577848	0.613000
H	0.845746	1.566959	1.819557
H	0.869083	3.322343	1.974138

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	1.730902
S2	P3	2.061046
S2	C9	1.839080
P3	O5	1.590033
P3	O6	1.482954
P3	O4	1.627753
O4	C11	1.372648
O5	C16	1.447883
N7	C12	1.409196
N7	C13	1.354694
N7	N8	1.335686
N8	C14	1.314023
C9	H23	1.088733
C9	C10	1.515925
C9	H24	1.090029
C10	H25	1.091978
C10	H26	1.093746
C10	C15	1.518038
C11	C13	1.367554
C11	C14	1.402583
C12	C18	1.389911
C12	C17	1.390568
C13	H27	1.076416
C14	H31	1.078668
C15	H29	1.090130
C15	H28	1.090909
C15	H30	1.089900
C16	H32	1.088516
C16	H33	1.090750
C16	C21	1.507449
C17	H34	1.079668
C17	C19	1.384375
C18	C20	1.384704
C18	H35	1.080501
C19	H36	1.081243
C19	C22	1.385265
C20	C22	1.384663
C20	H37	1.081091
C21	H40	1.090541
C21	H38	1.090081
C21	H39	1.090549

Solvation input


CPCM Dielectric	-0.03331088Eh
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	-2079.46286506	Eh
Nuclear Repulsion	2257.91968252	Eh
Electronic Energy	-4337.38254758	Eh
One Electron Energy	-7347.41087400	Eh
Two Electron Energy	3010.02832642	Eh
Potential Energy	-4152.99650058	Eh
Kinetic Energy	2073.53363552	Eh
Virial Ratio	2.00285948
Dispersion correction	-0.020029645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.86561	-30.99856	0.86705
y	-5.83276	6.81522	0.98246
z	2.62512	-3.54767	-0.92256
μ [Debye]			4.07332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46286506	Eh
Final Single Point Energy	-2079.48289471
CPCM Dielectric	-0.03331088	Eh
Nuclear Repulsion	2257.91968252	Eh
Dispersion correction	-0.020029645	Eh

Report data

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