Pyraclofos_CONF249_gas

Title:	Pyraclofos_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393734
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_CONF249_gas
Cl	-6.861479	0.239695	2.040776
S	4.596036	-0.388377	-0.500096
P	2.680473	0.339844	-0.254078
O	1.786899	-0.635183	-1.186104
O	2.678672	1.666416	-1.138774
O	2.230541	0.450876	1.147439
N	-1.674284	-0.311973	-0.717584
N	-1.634460	-0.352556	-2.046628
C	4.739677	-1.415266	1.010312
C	3.985802	-2.732680	0.947699
C	0.430034	-0.487152	-1.207915
C	-2.905557	-0.180834	-0.054267
C	-0.442282	-0.396863	-0.156244
C	-0.364489	-0.453617	-2.365042
C	4.438078	-3.651787	-0.174657
C	3.219472	2.884765	-0.604502
C	-2.957748	0.304382	1.246121
C	-4.080207	-0.534020	-0.707665
C	-4.174358	0.424574	1.895990
C	-5.296179	-0.401897	-0.062583
C	2.172951	3.678554	0.142323
C	-5.341511	0.074362	1.238436
H	4.423497	-0.812464	1.859620
H	5.813623	-1.587003	1.105698
H	4.130834	-3.228682	1.912019
H	2.914093	-2.538574	0.871346
H	-0.270240	-0.413199	0.905137
H	3.900944	-4.598918	-0.141401
H	5.503787	-3.874993	-0.099823
H	4.258952	-3.204659	-1.151970
H	-0.051436	-0.501793	-3.395634
H	3.589820	3.437616	-1.467202
H	4.079798	2.669926	0.036569
H	-2.058666	0.616360	1.760091
H	-4.039113	-0.904361	-1.721539
H	-4.210309	0.805015	2.907063
H	-6.208769	-0.675190	-0.573405
H	2.600404	4.626743	0.469505
H	1.316943	3.898161	-0.494527
H	1.824058	3.142722	1.023226

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	1.726669
S2	P3	2.064028
S2	C9	1.832066
P3	O6	1.476149
P3	O5	1.594517
P3	O4	1.617969
O4	C11	1.365090
O5	C16	1.436066
N7	N8	1.330260
N7	C12	1.404714
N7	C13	1.356517
N8	C14	1.313174
C9	H23	1.088423
C9	H24	1.091766
C9	C10	1.519154
C10	H26	1.091818
C10	H25	1.094059
C10	C15	1.519538
C11	C14	1.404042
C11	C13	1.369343
C12	C17	1.388945
C12	C18	1.389774
C13	H27	1.075358
C14	H31	1.078166
C15	H29	1.091401
C15	H30	1.089564
C15	H28	1.089347
C16	H32	1.089520
C16	H33	1.094207
C16	C21	1.510978
C17	C19	1.384527
C17	H34	1.081593
C18	C20	1.382814
C18	H35	1.080177
C19	H36	1.080878
C19	C22	1.384656
C20	H37	1.080948
C20	C22	1.386192
C21	H40	1.088500
C21	H38	1.090333
C21	H39	1.089291

Total SCF energy

	Value	Units
Total Energy	-2079.45274859	Eh
Nuclear Repulsion	2240.02712708	Eh
Electronic Energy	-4319.47987567	Eh
One Electron Energy	-7310.81023942	Eh
Two Electron Energy	2991.33036376	Eh
Potential Energy	-4153.04025553	Eh
Kinetic Energy	2073.58750694	Eh
Virial Ratio	2.00282855
Dispersion correction	-0.017984867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.71555	-31.58257	1.13297
y	-2.85840	3.00184	0.14344
z	0.69279	-0.40771	0.28508
μ [Debye]			2.99185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45274859	Eh
Final Single Point Energy	-2079.47073346
Nuclear Repulsion	2240.02712708	Eh
Dispersion correction	-0.017984867	Eh

Report data

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