anilofos_CONF20_gas

Title:	anilofos_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369032
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H19ClNO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
anilofos_CONF20_gas
Cl	5.435932	1.915736	0.812273
S	-0.918434	1.259089	0.126439
S	-3.903352	0.930157	-1.504771
P	-2.941581	0.716784	0.138540
O	-1.230845	-1.753545	-1.503035
O	-3.414337	1.626725	1.376028
O	-2.938431	-0.725012	0.823135
N	0.854494	-1.532267	-0.654702
C	0.887266	-2.946187	-0.245823
C	1.938472	-0.691245	-0.295637
C	2.267160	-3.556409	-0.434412
C	0.383584	-3.116575	1.183085
C	-0.291031	-1.044471	-1.214207
C	-0.380693	0.456541	-1.418935
C	2.018525	-0.123336	0.970797
C	2.954135	-0.444373	-1.212920
C	3.094819	0.678611	1.316861
C	4.031210	0.359472	-0.880632
C	4.095476	0.914808	0.388183
C	-3.755795	2.991149	1.166088
C	-3.842641	-1.753070	0.422807
H	0.195575	-3.456714	-0.914829
H	2.617597	-3.452329	-1.461551
H	2.219441	-4.621953	-0.209492
H	3.013299	-3.115055	0.227498
H	-0.585913	-2.637240	1.319443
H	0.270682	-4.175574	1.418604
H	1.082045	-2.695944	1.908545
H	0.562172	0.933072	-1.682569
H	-1.114360	0.666654	-2.197592
H	1.223788	-0.291969	1.683826
H	2.897065	-0.886590	-2.199249
H	3.149146	1.122877	2.300853
H	4.815080	0.550871	-1.599994
H	-4.576774	3.087376	0.454898
H	-4.062056	3.387723	2.131120
H	-2.902460	3.565964	0.799794
H	-4.839701	-1.567808	0.823248
H	-3.894210	-1.837531	-0.660783
H	-3.452702	-2.679206	0.836959

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	C19	1.725842
S2	C14	1.822479
S2	P4	2.094604
S3	P4	1.915986
P4	O6	1.607130
P4	O7	1.596075
O5	C13	1.212212
O6	C20	1.422083
O7	C21	1.426451
N8	C10	1.418187
N8	C9	1.472218
N8	C13	1.364998
C9	C12	1.524633
C9	C11	1.520541
C9	H22	1.089332
C10	C16	1.390656
C10	C15	1.390246
C11	H23	1.090254
C11	H24	1.090069
C11	H25	1.090707
C12	H28	1.091362
C12	H26	1.090083
C12	H27	1.090731
C13	C14	1.517560
C14	H30	1.090285
C14	H29	1.088843
C15	C17	1.386105
C15	H31	1.080951
C16	C18	1.384439
C16	H32	1.082431
C17	H33	1.081001
C17	C19	1.385477
C18	C19	1.386514
C18	H34	1.081003
C20	H35	1.090439
C20	H36	1.087361
C20	H37	1.092137
C21	H39	1.088099
C21	H38	1.090323
C21	H40	1.086877

Total SCF energy

	Value	Units
Total Energy	-2385.40345487	Eh
Nuclear Repulsion	2443.34885419	Eh
Electronic Energy	-4828.75230906	Eh
One Electron Energy	-8144.13541837	Eh
Two Electron Energy	3315.38310931	Eh
Potential Energy	-4764.65641550	Eh
Kinetic Energy	2379.25296063	Eh
Virial Ratio	2.00258505
Dispersion correction	-0.023687259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.60574	8.51848	0.91274
y	-20.60125	20.32555	-0.27571
z	2.01646	-1.43697	0.57949
μ [Debye]			2.83602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2385.40345487	Eh
Final Single Point Energy	-2385.42714213
Nuclear Repulsion	2443.34885419	Eh
Dispersion correction	-0.023687259	Eh

Report data

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