Prothiofos_CONF66_gas

Title:	Prothiofos_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394302
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_CONF66_gas
Cl	-0.755123	1.783725	-2.063477
Cl	-5.486381	-0.258482	-0.560122
S	1.292411	-0.822331	-0.921288
S	1.139544	-0.976674	2.478520
P	1.259398	0.141136	0.933873
O	0.040412	1.206601	0.683839
O	2.474590	1.164220	0.998078
C	2.083216	-2.402463	-0.462213
C	3.571085	-2.296863	-0.180024
C	4.175101	-3.659783	0.128975
C	-1.236723	0.823222	0.408184
C	2.823101	2.043815	-0.085093
C	-1.751987	1.062661	-0.860709
C	-2.044286	0.248159	1.376507
C	4.156523	1.646431	-0.671257
C	-3.062616	0.735535	-1.163791
C	-3.354521	-0.088002	1.083089
C	-3.854038	0.155883	-0.186030
H	1.891787	-3.050478	-1.320021
H	1.540736	-2.812823	0.390584
H	4.074021	-1.849282	-1.040349
H	3.735201	-1.625738	0.665592
H	3.709958	-4.107890	1.007686
H	4.050400	-4.352959	-0.704326
H	5.242809	-3.576354	0.329513
H	2.050322	2.047798	-0.856725
H	2.861703	3.046714	0.340376
H	-1.642018	0.069326	2.364017
H	4.101017	0.665515	-1.141647
H	4.449344	2.368375	-1.434200
H	4.936605	1.625209	0.088772
H	-3.454594	0.927777	-2.152078
H	-3.981607	-0.536353	1.840188

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	1.720559
Cl2	C18	1.725163
S3	P5	2.090689
S3	C8	1.825634
S4	P5	1.910445
P5	O6	1.638188
P5	O7	1.589816
O6	C11	1.361631
O7	C12	1.438196
C8	H19	1.091972
C8	C9	1.518070
C8	H20	1.090845
C9	C10	1.522454
C9	H21	1.092443
C9	H22	1.091975
C10	H25	1.089576
C10	H23	1.090546
C10	H24	1.091070
C11	C13	1.390294
C11	C14	1.385823
C12	H27	1.090101
C12	C15	1.509807
C12	H26	1.092071
C13	C16	1.384420
C14	C17	1.384129
C14	H28	1.081192
C15	H29	1.089286
C15	H30	1.090426
C15	H31	1.089322
C16	C18	1.385049
C16	H32	1.080423
C17	C18	1.385518
C17	H33	1.080488

Total SCF energy

	Value	Units
Total Energy	-2636.99279630	Eh
Nuclear Repulsion	2139.69553079	Eh
Electronic Energy	-4776.68832709	Eh
One Electron Energy	-7890.83528188	Eh
Two Electron Energy	3114.14695479	Eh
Potential Energy	-5268.04073481	Eh
Kinetic Energy	2631.04793851	Eh
Virial Ratio	2.00225950
Dispersion correction	-0.018190067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.07799	-38.34583	0.73216
y	-12.75903	12.74428	-0.01475
z	1.03068	-1.81479	-0.78412
μ [Debye]			2.72710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9927963	Eh
Final Single Point Energy	-2637.01098637
Nuclear Repulsion	2139.69553079	Eh
Dispersion correction	-0.018190067	Eh

Report data

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