Ethoprophos_CONF20_water

Title:	Ethoprophos_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383860
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_CONF20_water
S	1.951626	-0.995429	-0.262553
S	-0.577025	0.870701	0.738469
P	0.078684	-0.316356	-0.845960
O	-0.790239	-1.655853	-0.884569
O	0.052930	0.373521	-2.164513
C	3.025383	0.372266	-0.849504
C	-1.793269	1.945924	-0.116510
C	2.931733	1.666503	-0.063218
C	-3.106505	1.274354	-0.468788
C	3.226746	1.517548	1.417825
C	-3.925730	0.854316	0.738703
C	-1.449135	-2.303705	0.220310
C	-0.490018	-2.965174	1.177772
H	2.824540	0.529093	-1.907890
H	4.027633	-0.052549	-0.770378
H	-1.305010	2.369461	-0.992308
H	-1.952845	2.763856	0.588813
H	3.654189	2.351427	-0.515430
H	1.951291	2.123437	-0.208343
H	-3.676807	1.996075	-1.060157
H	-2.927584	0.421418	-1.127665
H	4.208893	1.071580	1.584275
H	2.487586	0.888872	1.915222
H	3.216478	2.488492	1.913354
H	-3.398407	0.127178	1.357561
H	-4.866760	0.399276	0.429989
H	-4.164299	1.713044	1.368392
H	-2.097159	-3.043618	-0.245695
H	-2.084785	-1.584036	0.738386
H	0.175437	-3.660197	0.666027
H	0.112158	-2.243208	1.730421
H	-1.066256	-3.532991	1.908829

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	P3	2.075913
S1	C6	1.835226
S2	C7	1.834760
S2	P3	2.085539
P3	O5	1.488347
P3	O4	1.597113
O4	C12	1.440352
C6	H14	1.088629
C6	H15	1.091437
C6	C8	1.517256
C7	H17	1.091768
C7	C9	1.516474
C7	H16	1.088486
C8	C10	1.517468
C8	H18	1.093416
C8	H19	1.091383
C9	C11	1.518419
C9	H20	1.093546
C9	H21	1.092534
C10	H24	1.090131
C10	H22	1.091424
C10	H23	1.090410
C11	H27	1.091255
C11	H26	1.089910
C11	H25	1.090772
C12	C13	1.508039
C12	H28	1.088378
C12	H29	1.091044
C13	H30	1.089849
C13	H31	1.090537
C13	H32	1.090372

Solvation input


CPCM Dielectric	-0.02698417Eh
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	-1604.67879304	Eh
Nuclear Repulsion	1315.97358871	Eh
Electronic Energy	-2920.65238175	Eh
One Electron Energy	-4826.07009030	Eh
Two Electron Energy	1905.41770855	Eh
Potential Energy	-3205.00381607	Eh
Kinetic Energy	1600.32502303	Eh
Virial Ratio	2.00272055
Dispersion correction	-0.015055810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.45445	4.99684	-0.45761
y	5.13107	-4.95960	0.17147
z	9.53926	-7.81417	1.72509
μ [Debye]			4.55737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67879304	Eh
Final Single Point Energy	-1604.69384885
CPCM Dielectric	-0.02698417	Eh
Nuclear Repulsion	1315.97358871	Eh
Dispersion correction	-0.015055810	Eh

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