Ethoprophos_CONF904_water

Title:	Ethoprophos_CONF904_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383805
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_CONF904_water
S	1.327797	1.485437	-0.041779
S	-1.652190	0.753310	-1.350435
P	0.193547	-0.052039	-0.853310
O	0.002863	-1.031672	0.404466
O	0.778334	-0.708503	-2.055291
C	3.006378	0.872007	-0.469982
C	-2.147797	1.719185	0.129636
C	3.455127	-0.360776	0.291174
C	-2.579769	0.912112	1.339848
C	3.444371	-0.194554	1.799623
C	-3.732030	-0.039248	1.071901
C	-0.655265	-2.304557	0.200501
C	-0.849069	-2.960184	1.541331
H	3.645775	1.725072	-0.236564
H	3.049859	0.722058	-1.547483
H	-2.980120	2.318164	-0.244923
H	-1.350143	2.420798	0.374679
H	2.854169	-1.223964	-0.001019
H	4.471276	-0.577333	-0.049023
H	-1.730922	0.374476	1.762917
H	-2.878777	1.642428	2.096550
H	4.050791	0.659519	2.105720
H	3.847430	-1.080518	2.289955
H	2.434479	-0.039282	2.180158
H	-4.596254	0.491532	0.668482
H	-4.046834	-0.532252	1.991492
H	-3.460210	-0.818304	0.358810
H	-0.037655	-2.924828	-0.450907
H	-1.617374	-2.145914	-0.293253
H	-1.496862	-2.369580	2.189774
H	-1.319928	-3.931984	1.393735
H	0.101995	-3.124784	2.047900

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	1.837740
S1	P3	2.075798
S2	C7	1.835525
S2	P3	2.074238
P3	O5	1.489187
P3	O4	1.605628
O4	C12	1.447401
C6	H14	1.091344
C6	H15	1.088753
C6	C8	1.516736
C7	H17	1.090210
C7	H16	1.091711
C7	C9	1.517425
C8	C10	1.517618
C8	H18	1.091614
C8	H19	1.093247
C9	H20	1.090221
C9	H21	1.093328
C9	C11	1.518087
C10	H24	1.090320
C10	H22	1.091275
C10	H23	1.089869
C11	H27	1.090556
C11	H26	1.089863
C11	H25	1.091493
C12	H28	1.091105
C12	H29	1.092984
C12	C13	1.505069
C13	H31	1.089903
C13	H30	1.090379
C13	H32	1.090059

Solvation input


CPCM Dielectric	-0.02713895Eh
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	-1604.68033693	Eh
Nuclear Repulsion	1311.11582794	Eh
Electronic Energy	-2915.79616487	Eh
One Electron Energy	-4816.26878419	Eh
Two Electron Energy	1900.47261932	Eh
Potential Energy	-3205.00702786	Eh
Kinetic Energy	1600.32669092	Eh
Virial Ratio	2.00272047
Dispersion correction	-0.015300162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.58722	1.07512	-0.51209
y	-8.32504	8.47993	0.15489
z	17.06985	-15.04224	2.02761
μ [Debye]			5.33016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68033693	Eh
Final Single Point Energy	-1604.6956371
CPCM Dielectric	-0.02713895	Eh
Nuclear Repulsion	1311.11582794	Eh
Dispersion correction	-0.015300162	Eh

Report data

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