Prothiofos_CONF149_gas

Title:	Prothiofos_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394446
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF149_gas
Cl	-1.560127	-0.247076	2.506026
Cl	-5.013254	-0.311531	-1.599995
S	1.530688	-1.048958	-1.164979
S	3.023334	0.571226	1.439577
P	1.721032	0.634743	0.045249
O	0.243836	0.991046	0.619868
O	1.861404	1.778805	-1.071587
C	2.003571	-2.379163	-0.008751
C	0.951050	-2.686648	1.040476
C	1.350042	-3.883658	1.891811
C	-0.953981	0.690825	0.052480
C	3.138937	2.041771	-1.676206
C	-1.919818	0.099394	0.861993
C	-1.262392	0.983411	-1.267352
C	3.796554	3.242713	-1.038989
C	-3.173259	-0.205077	0.358164
C	-2.509963	0.675962	-1.781778
C	-3.457093	0.079504	-0.966763
H	2.958293	-2.109227	0.445059
H	2.175560	-3.240307	-0.658301
H	0.814471	-1.815164	1.682653
H	-0.008086	-2.872246	0.552670
H	1.467968	-4.785021	1.288181
H	2.292347	-3.704898	2.411027
H	0.593076	-4.090478	2.647542
H	3.784227	1.161668	-1.605891
H	2.935739	2.214240	-2.733283
H	-0.529907	1.466731	-1.898320
H	4.731922	3.462772	-1.554334
H	3.160096	4.124275	-1.105261
H	4.023226	3.054326	0.009070
H	-3.914769	-0.662724	0.997173
H	-2.741313	0.904265	-2.812233

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	C13	1.718215
Cl2	C18	1.724972
S3	C8	1.824809
S3	P5	2.082242
S4	P5	1.908972
P5	O7	1.604963
P5	O6	1.624576
O6	C11	1.358980
O7	C12	1.437639
C8	H19	1.091010
C8	H20	1.092275
C8	C9	1.517638
C9	C10	1.522103
C9	H21	1.091114
C9	H22	1.091945
C10	H24	1.090632
C10	H23	1.091206
C10	H25	1.089450
C11	C14	1.386608
C11	C13	1.392100
C12	H26	1.093583
C12	H27	1.090159
C12	C15	1.510221
C13	C16	1.384796
C14	C17	1.384049
C14	H28	1.080858
C15	H30	1.089322
C15	H31	1.088714
C15	H29	1.090376
C16	C18	1.384550
C16	H32	1.080560
C17	C18	1.384582
C17	H33	1.080501

Total SCF energy

	Value	Units
Total Energy	-2636.99174122	Eh
Nuclear Repulsion	2141.87692174	Eh
Electronic Energy	-4778.86866296	Eh
One Electron Energy	-7895.21357896	Eh
Two Electron Energy	3116.34491600	Eh
Potential Energy	-5268.04264110	Eh
Kinetic Energy	2631.05089988	Eh
Virial Ratio	2.00225797
Dispersion correction	-0.018496999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.66177	-27.30623	0.35554
y	-6.40418	6.12258	-0.28160
z	-3.53080	2.46295	-1.06786
μ [Debye]			2.94895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99174122	Eh
Final Single Point Energy	-2637.01023822
Nuclear Repulsion	2141.87692174	Eh
Dispersion correction	-0.018496999	Eh

Report data

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