Pyraclofos_CONF490_gas

Title:	Pyraclofos_CONF490_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393707
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_CONF490_gas
Cl	-7.073038	1.741991	0.055561
S	4.402376	-0.475966	1.115142
P	2.606192	-0.131620	0.151665
O	1.678950	-1.053030	1.113544
O	2.631904	-0.972571	-1.209083
O	2.206226	1.281352	-0.003349
N	-1.751169	-0.767467	0.477164
N	-1.607946	-2.073743	0.266938
C	5.241377	1.108434	0.744016
C	5.703280	1.269539	-0.694009
C	0.354799	-1.159374	0.809133
C	-3.016641	-0.167777	0.360666
C	-0.584987	-0.164023	0.813430
C	-0.334052	-2.331541	0.458026
C	6.643218	0.175683	-1.172346
C	2.262979	-0.407848	-2.474763
C	-4.161328	-0.939927	0.514804
C	-3.128397	1.191304	0.098607
C	-5.409174	-0.352050	0.414832
C	-4.377566	1.782022	0.011707
C	0.769367	-0.441039	-2.699118
C	-5.514892	1.008370	0.169966
H	6.094498	1.106750	1.425287
H	4.582001	1.921043	1.043622
H	4.832640	1.340670	-1.349948
H	6.201385	2.241222	-0.761383
H	-0.500316	0.881196	1.054683
H	6.154619	-0.798275	-1.170909
H	7.525522	0.104447	-0.534141
H	6.986949	0.374446	-2.187026
H	0.054286	-3.331287	0.346159
H	2.779833	-1.017404	-3.215449
H	2.640725	0.613101	-2.560236
H	-4.071974	-1.998368	0.711535
H	-2.249077	1.800800	-0.060901
H	-6.299246	-0.953091	0.537276
H	-4.461480	2.840121	-0.192227
H	0.369369	-1.446887	-2.575811
H	0.248387	0.223604	-2.011347
H	0.545847	-0.111455	-3.714425

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	1.726009
S2	P3	2.067157
S2	C9	1.830841
P3	O4	1.622956
P3	O5	1.599842
P3	O6	1.476649
O4	C11	1.362847
O5	C16	1.434212
N7	C12	1.405211
N7	N8	1.330814
N7	C13	1.355433
N8	C14	1.313690
C9	C10	1.518955
C9	H23	1.091764
C9	H24	1.088519
C10	C15	1.519477
C10	H26	1.093991
C10	H25	1.092396
C11	C14	1.404196
C11	C13	1.368919
C12	C18	1.388620
C12	C17	1.389346
C13	H27	1.076037
C14	H31	1.078338
C15	H30	1.089602
C15	H28	1.089645
C15	H29	1.091256
C16	C21	1.510733
C16	H32	1.089639
C16	H33	1.091941
C17	H34	1.080271
C17	C19	1.383009
C18	H35	1.081726
C18	C20	1.384530
C19	H36	1.080958
C19	C22	1.386318
C20	H37	1.080835
C20	C22	1.384592
C21	H40	1.090612
C21	H38	1.089465
C21	H39	1.089128

Total SCF energy

	Value	Units
Total Energy	-2079.44928764	Eh
Nuclear Repulsion	2251.82402647	Eh
Electronic Energy	-4331.27331411	Eh
One Electron Energy	-7334.27192503	Eh
Two Electron Energy	3002.99861092	Eh
Potential Energy	-4153.03983104	Eh
Kinetic Energy	2073.59054339	Eh
Virial Ratio	2.00282541
Dispersion correction	-0.019873504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.87768	-36.03215	0.84553
y	1.26566	-0.97182	0.29384
z	-14.68326	14.03994	-0.64332
μ [Debye]			2.80189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.44928764	Eh
Final Single Point Energy	-2079.46916115
Nuclear Repulsion	2251.82402647	Eh
Dispersion correction	-0.019873504	Eh

Report data

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