Pyraclofos_CONF232_gas

Title:	Pyraclofos_CONF232_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393736
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_gas
Cl	-6.721888	-1.187936	-0.881061
S	2.708433	0.354665	-1.756615
P	3.227573	0.663320	0.228413
O	1.965868	1.467656	0.884048
O	4.269479	1.856873	0.115687
O	3.621980	-0.542902	0.979096
N	-1.204660	-0.000294	0.849798
N	-0.680403	-0.683165	1.867199
C	2.635227	-1.477651	-1.797260
C	1.307255	-2.059713	-1.349123
C	0.815595	0.764593	1.062080
C	-2.517109	-0.274310	0.429664
C	-0.329683	0.892977	0.325692
C	0.545283	-0.237367	2.012081
C	0.132537	-1.654691	-2.223711
C	5.306997	2.040192	1.092805
C	-2.987936	0.200550	-0.788096
C	-3.350509	-1.038153	1.239111
C	-4.284279	-0.073424	-1.189719
C	-4.641648	-1.319517	0.832662
C	4.784624	2.579746	2.404761
C	-5.108698	-0.834836	-0.378948
H	3.461684	-1.862824	-1.203650
H	2.835712	-1.721060	-2.842424
H	1.413066	-3.148582	-1.360717
H	1.123519	-1.789488	-0.308161
H	-0.561447	1.552421	-0.491685
H	0.012876	-0.570864	-2.248724
H	-0.798636	-2.081082	-1.851747
H	0.266200	-1.995429	-3.251901
H	1.198833	-0.640514	2.768667
H	5.997752	2.745139	0.632155
H	5.838870	1.098721	1.243555
H	-2.353324	0.773782	-1.449644
H	-2.983522	-1.414739	2.182363
H	-4.643512	0.299170	-2.138629
H	-5.285770	-1.915028	1.464358
H	5.625268	2.805382	3.061493
H	4.214753	3.496331	2.259223
H	4.151815	1.856202	2.917577

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	1.726030
S2	P3	2.074876
S2	C9	1.834228
P3	O5	1.588346
P3	O4	1.633620
P3	O6	1.474467
O4	C11	1.359824
O5	C16	1.436944
N7	C13	1.355804
N7	C12	1.405034
N7	N8	1.332765
N8	C14	1.312262
C9	C10	1.517608
C9	H24	1.091700
C9	H23	1.088008
C10	H26	1.091046
C10	H25	1.094059
C10	C15	1.519510
C11	C13	1.367630
C11	C14	1.406945
C12	C17	1.389284
C12	C18	1.390401
C13	H27	1.075493
C14	H31	1.077997
C15	H28	1.090699
C15	H29	1.089610
C15	H30	1.091395
C16	H33	1.091779
C16	H32	1.089170
C16	C21	1.511695
C17	H34	1.081191
C17	C19	1.384510
C18	C20	1.382536
C18	H35	1.079917
C19	H36	1.080882
C19	C22	1.384473
C20	H37	1.081002
C20	C22	1.386020
C21	H38	1.090363
C21	H39	1.089065
C21	H40	1.089469

Total SCF energy

	Value	Units
Total Energy	-2079.45002662	Eh
Nuclear Repulsion	2306.42938006	Eh
Electronic Energy	-4385.87940668	Eh
One Electron Energy	-7443.52271472	Eh
Two Electron Energy	3057.64330805	Eh
Potential Energy	-4153.04490293	Eh
Kinetic Energy	2073.59487632	Eh
Virial Ratio	2.00282367
Dispersion correction	-0.021630352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.21531	-23.75093	0.46438
y	-1.01382	1.49230	0.47848
z	0.14004	-0.52117	-0.38112
μ [Debye]			1.95214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45002662	Eh
Final Single Point Energy	-2079.47165697
Nuclear Repulsion	2306.42938006	Eh
Dispersion correction	-0.021630352	Eh

Report data

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