Pyraclofos_CONF237_gas

Title:	Pyraclofos_CONF237_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393735
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_CONF237_gas
Cl	-6.636415	-1.155636	1.275702
S	3.590010	-0.999659	-0.438587
P	2.934772	0.903424	0.055911
O	1.939431	1.340672	-1.160573
O	4.192345	1.806187	-0.301810
O	2.337602	1.045130	1.397913
N	-1.277413	-0.016736	-0.911688
N	-0.901769	-0.572147	-2.062260
C	2.936206	-1.957304	0.982523
C	1.489973	-2.391691	0.827850
C	0.738189	0.709589	-1.251671
C	-2.550752	-0.289069	-0.383690
C	-0.314930	0.774713	-0.378266
C	0.321520	-0.148714	-2.283212
C	1.248826	-3.324288	-0.347528
C	4.409961	3.068285	0.348697
C	-3.564950	-0.726442	-1.226872
C	-2.799729	-0.128798	0.973167
C	-4.820427	-0.996432	-0.713694
C	-4.060321	-0.386795	1.484403
C	3.425883	4.130635	-0.086345
C	-5.067125	-0.821422	0.639164
H	3.083991	-1.369854	1.886251
H	3.599486	-2.822805	1.037963
H	1.202681	-2.890244	1.758625
H	0.853423	-1.508844	0.749509
H	-0.435088	1.326815	0.537318
H	1.820965	-4.248404	-0.244380
H	1.532938	-2.857331	-1.290741
H	0.195513	-3.592027	-0.422814
H	0.868342	-0.460760	-3.158795
H	5.426367	3.346930	0.074446
H	4.379960	2.931582	1.431505
H	-3.367202	-0.858938	-2.280487
H	-2.013165	0.174219	1.650995
H	-5.608924	-1.336724	-1.370149
H	-4.249790	-0.262667	2.541231
H	3.714216	5.087617	0.349511
H	3.413752	4.242434	-1.169638
H	2.413815	3.908551	0.250146

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	1.726138
S2	P3	2.072581
S2	C9	1.834148
P3	O6	1.475690
P3	O4	1.631479
P3	O5	1.588847
O4	C11	1.359980
O5	C16	1.436457
N7	C13	1.355472
N7	C12	1.405112
N7	N8	1.331693
N8	C14	1.313222
C9	H23	1.087962
C9	C10	1.517961
C9	H24	1.091836
C10	H25	1.094273
C10	C15	1.519672
C10	H26	1.091216
C11	C13	1.369722
C11	C14	1.405124
C12	C18	1.388790
C12	C17	1.389550
C13	H27	1.075894
C14	H31	1.078440
C15	H28	1.091775
C15	H29	1.090146
C15	H30	1.089413
C16	H32	1.089008
C16	H33	1.091815
C16	C21	1.512038
C17	C19	1.382920
C17	H34	1.080169
C18	C20	1.384564
C18	H35	1.081644
C19	C22	1.386259
C19	H36	1.080953
C20	H37	1.080829
C20	C22	1.384552
C21	H39	1.089114
C21	H38	1.090377
C21	H40	1.089417

Total SCF energy

	Value	Units
Total Energy	-2079.45073576	Eh
Nuclear Repulsion	2299.72792070	Eh
Electronic Energy	-4379.17865646	Eh
One Electron Energy	-7430.20354590	Eh
Two Electron Energy	3051.02488944	Eh
Potential Energy	-4153.04182926	Eh
Kinetic Energy	2073.59109349	Eh
Virial Ratio	2.00282584
Dispersion correction	-0.020810605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.52166	-22.00105	0.52061
y	0.41846	-0.05778	0.36068
z	1.41390	-1.13235	0.28155
μ [Debye]			1.76174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45073576	Eh
Final Single Point Energy	-2079.47154637
Nuclear Repulsion	2299.7279207	Eh
Dispersion correction	-0.020810605	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License