Prothiofos_CONF209_gas

Title:	Prothiofos_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394419
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_CONF209_gas
Cl	-1.045437	2.980897	-0.544205
Cl	-5.566625	0.251843	0.424480
S	1.628272	-2.099846	-0.943127
S	1.025795	-0.254280	1.893319
P	1.342163	-0.270013	0.004261
O	0.131282	0.350360	-0.905405
O	2.549395	0.604915	-0.556540
C	2.240618	-3.172948	0.405087
C	3.752753	-3.313454	0.448853
C	4.493451	-2.024212	0.761075
C	-1.182159	0.290754	-0.557098
C	2.751794	1.950899	-0.081178
C	-1.873813	1.482954	-0.377134
C	-1.854455	-0.912869	-0.417915
C	3.932801	2.001919	0.856880
C	-3.226653	1.476679	-0.080667
C	-3.203849	-0.931956	-0.112446
C	-3.881726	0.264467	0.053513
H	1.767599	-4.136940	0.214922
H	1.839139	-2.791348	1.345824
H	3.976345	-4.061425	1.215518
H	4.108894	-3.730602	-0.495706
H	5.560095	-2.212830	0.879998
H	4.378065	-1.294103	-0.038944
H	4.128713	-1.569285	1.682934
H	2.920446	2.556486	-0.971394
H	1.852222	2.329161	0.409412
H	-1.319059	-1.841428	-0.565397
H	3.748163	1.404990	1.748994
H	4.839590	1.638655	0.374247
H	4.107221	3.031963	1.169249
H	-3.756604	2.409032	0.050376
H	-3.723331	-1.873480	-0.006595

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	1.719870
Cl2	C18	1.725300
S3	P5	2.080310
S3	C8	1.828714
S4	P5	1.915431
P5	O6	1.636639
P5	O7	1.592924
O6	C11	1.360146
O7	C12	1.441738
C8	H20	1.091691
C8	C9	1.519279
C8	H19	1.090500
C9	C10	1.519296
C9	H22	1.092264
C9	H21	1.094180
C10	H25	1.090787
C10	H23	1.089701
C10	H24	1.089222
C11	C13	1.390005
C11	C14	1.385663
C12	H27	1.092241
C12	H26	1.089800
C12	C15	1.509084
C13	C16	1.384958
C14	H28	1.081953
C14	C17	1.383669
C15	H31	1.090407
C15	H29	1.089166
C15	H30	1.089569
C16	H32	1.080418
C16	C18	1.384407
C17	H33	1.080525
C17	C18	1.385095

Total SCF energy

	Value	Units
Total Energy	-2636.99231207	Eh
Nuclear Repulsion	2127.08609875	Eh
Electronic Energy	-4764.07841081	Eh
One Electron Energy	-7865.79100058	Eh
Two Electron Energy	3101.71258976	Eh
Potential Energy	-5268.04711031	Eh
Kinetic Energy	2631.05479824	Eh
Virial Ratio	2.00225670
Dispersion correction	-0.018762232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.14231	-39.30586	0.83645
y	-13.56452	13.09121	-0.47331
z	6.05618	-6.16622	-0.11005
μ [Debye]			2.45884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99231207	Eh
Final Single Point Energy	-2637.0110743
Nuclear Repulsion	2127.08609875	Eh
Dispersion correction	-0.018762232	Eh

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