Ethoprophos_CONF233_water

Title:	Ethoprophos_CONF233_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383858
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF233_water
S	1.865037	-0.828616	0.033926
S	-0.938673	0.493049	1.045376
P	-0.100798	-0.514125	-0.563927
O	-0.759495	-1.967962	-0.618348
O	-0.254788	0.166828	-1.876471
C	2.688322	0.615732	-0.748543
C	-2.619857	0.868670	0.392531
C	2.383201	1.961607	-0.119682
C	-2.836722	2.360600	0.211304
C	2.768831	2.062751	1.344685
C	-1.959159	3.000830	-0.849265
C	-0.910490	-2.856652	0.508245
C	0.092456	-3.980924	0.451069
H	2.451613	0.601807	-1.810677
H	3.748749	0.376755	-0.650617
H	-3.319107	0.458036	1.119405
H	-2.773477	0.331221	-0.543534
H	2.941310	2.702543	-0.698812
H	1.328028	2.210394	-0.253493
H	-3.889013	2.492940	-0.055249
H	-2.700871	2.868775	1.168839
H	3.824577	1.828430	1.491371
H	2.186847	1.379504	1.964122
H	2.598256	3.071641	1.720251
H	-0.900257	2.928837	-0.596798
H	-2.197298	4.059595	-0.952416
H	-2.105469	2.532820	-1.823610
H	-1.927558	-3.241850	0.448390
H	-0.827688	-2.301308	1.445093
H	1.117667	-3.626821	0.558878
H	-0.106991	-4.669844	1.272069
H	0.013482	-4.540601	-0.480628

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C6	1.837443
S1	P3	2.078663
S2	C7	1.842194
S2	P3	2.075160
P3	O4	1.597024
P3	O5	1.486668
O4	C12	1.442838
C6	C8	1.516557
C6	H14	1.088280
C6	H15	1.091423
C7	C9	1.518463
C7	H17	1.090261
C7	H16	1.088998
C8	C10	1.517666
C8	H18	1.093555
C8	H19	1.092333
C9	H21	1.092507
C9	H20	1.093563
C9	C11	1.518163
C10	H24	1.089956
C10	H22	1.091340
C10	H23	1.090520
C11	H25	1.090961
C11	H27	1.090774
C11	H26	1.090107
C12	H29	1.092221
C12	H28	1.089214
C12	C13	1.507699
C13	H31	1.090152
C13	H32	1.089741
C13	H30	1.089986

Solvation input


CPCM Dielectric	-0.02734448Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.67874491	Eh
Nuclear Repulsion	1308.97939249	Eh
Electronic Energy	-2913.65813740	Eh
One Electron Energy	-4812.33786740	Eh
Two Electron Energy	1898.67973000	Eh
Potential Energy	-3205.00436057	Eh
Kinetic Energy	1600.32561565	Eh
Virial Ratio	2.00272015
Dispersion correction	-0.014660106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81028	0.54003	-0.27025
y	9.14764	-9.33101	-0.18337
z	3.91093	-2.24386	1.66707
μ [Debye]			4.31790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67874491	Eh
Final Single Point Energy	-1604.69340502
CPCM Dielectric	-0.02734448	Eh
Nuclear Repulsion	1308.97939249	Eh
Dispersion correction	-0.014660106	Eh

Report data

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