Pyraclofos_CONF573_gas

Title:	Pyraclofos_CONF573_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393699
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_CONF573_gas
Cl	-6.963802	-0.118236	1.774409
S	4.556669	-0.525492	-0.594282
P	2.730805	0.160380	0.077964
O	1.803188	0.107186	-1.246667
O	2.958236	1.733105	0.200767
O	2.190852	-0.553429	1.251355
N	-1.631273	0.534566	-0.669461
N	-1.475493	1.359768	-1.701416
C	4.459874	-2.267102	-0.033043
C	3.497363	-3.136760	-0.823933
C	0.477600	0.422335	-1.161912
C	-2.900155	0.369502	-0.089178
C	-0.469442	-0.061132	-0.298529
C	-0.201289	1.309350	-2.013425
C	3.803883	-3.213936	-2.310037
C	3.614561	2.281489	1.354103
C	-3.184683	-0.750680	0.681006
C	-3.880666	1.333616	-0.292799
C	-4.433045	-0.898834	1.261104
C	-5.131189	1.179669	0.277330
C	2.631887	2.596437	2.457913
C	-5.403960	0.067041	1.057720
H	4.216668	-2.267273	1.027868
H	5.484719	-2.628091	-0.139470
H	3.541182	-4.138097	-0.385134
H	2.475221	-2.788255	-0.664007
H	-0.382803	-0.731407	0.538489
H	3.117990	-3.896532	-2.811390
H	4.818236	-3.575602	-2.488957
H	3.708277	-2.239192	-2.787923
H	0.194874	1.889995	-2.831424
H	4.109618	3.185547	1.000393
H	4.396047	1.601286	1.706167
H	-2.448659	-1.529779	0.824697
H	-3.663025	2.199774	-0.900364
H	-4.649132	-1.772777	1.859268
H	-5.891617	1.931159	0.117288
H	2.165025	1.691808	2.844093
H	3.153631	3.088139	3.280219
H	1.849722	3.269860	2.107626

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	1.726580
S2	P3	2.063035
S2	C9	1.832366
P3	O6	1.475777
P3	O5	1.593822
P3	O4	1.618008
O4	C11	1.365169
O5	C16	1.435852
N7	N8	1.330472
N7	C13	1.357313
N7	C12	1.405004
N8	C14	1.312817
C9	H24	1.091763
C9	H23	1.088431
C9	C10	1.519289
C10	H26	1.091699
C10	C15	1.519347
C10	H25	1.094139
C11	C14	1.404550
C11	C13	1.369693
C12	C17	1.388865
C12	C18	1.390100
C13	H27	1.075813
C14	H31	1.078525
C15	H30	1.089790
C15	H29	1.091662
C15	H28	1.089835
C16	H33	1.094233
C16	C21	1.511038
C16	H32	1.089731
C17	H34	1.081376
C17	C19	1.384511
C18	C20	1.382951
C18	H35	1.080154
C19	H36	1.080865
C19	C22	1.384542
C20	H37	1.081019
C20	C22	1.386129
C21	H38	1.088783
C21	H39	1.090951
C21	H40	1.089946

Total SCF energy

	Value	Units
Total Energy	-2079.45246938	Eh
Nuclear Repulsion	2240.49935620	Eh
Electronic Energy	-4319.95182559	Eh
One Electron Energy	-7311.77303154	Eh
Two Electron Energy	2991.82120595	Eh
Potential Energy	-4153.03233844	Eh
Kinetic Energy	2073.57986905	Eh
Virial Ratio	2.00283211
Dispersion correction	-0.018035670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.74666	-30.63270	1.11395
y	-6.84688	6.65337	-0.19351
z	-1.08040	1.40193	0.32153
μ [Debye]			2.98779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45246938	Eh
Final Single Point Energy	-2079.47050505
Nuclear Repulsion	2240.4993562	Eh
Dispersion correction	-0.018035670	Eh

Report data

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