Propetamphos_CONF243_octanol

Title:	Propetamphos_CONF243_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394830
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF243_octanol
S	-2.029962	-1.577385	-1.612907
P	-1.998268	-0.145639	-0.327413
O	-1.066580	-0.417511	0.985009
O	3.329407	0.477900	-0.004623
O	-1.336317	1.236051	-0.805765
O	3.104294	-1.625679	0.727774
N	-3.461351	0.252171	0.294405
C	4.757467	0.348868	-0.166140
C	-3.658215	1.232826	1.359149
C	0.199463	-0.956428	0.919995
C	5.449262	0.632118	1.153487
C	5.149896	1.332488	-1.248235
C	-4.983838	1.948517	1.196232
C	1.207551	-0.162405	0.540319
C	2.620759	-0.551300	0.450303
C	0.218314	-2.377259	1.342770
C	-1.740827	1.836437	-2.036563
H	4.990198	-0.666015	-0.497023
H	-2.844305	1.957057	1.324023
H	-3.608144	0.749665	2.338526
H	-4.159084	-0.478445	0.247792
H	6.529403	0.552208	1.026791
H	5.157325	-0.074825	1.930314
H	5.226978	1.641628	1.504153
H	4.914803	2.359152	-0.961929
H	4.646380	1.112789	-2.190529
H	6.223685	1.273779	-1.425603
H	-5.024258	2.495152	0.253804
H	-5.819680	1.247259	1.218606
H	-5.129219	2.660844	2.008699
H	0.988914	0.865151	0.282052
H	-0.285293	-2.484505	2.305262
H	1.220558	-2.779462	1.425170
H	-0.342565	-2.976195	0.620572
H	-1.014212	2.612749	-2.263718
H	-1.748392	1.110299	-2.851051
H	-2.730344	2.285582	-1.946274

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	P2	1.924421
P2	O5	1.605013
P2	N7	1.638756
P2	O3	1.632302
O3	C10	1.377506
O4	C8	1.442946
O4	C15	1.329809
O5	C17	1.427920
O6	C15	1.210408
N7	C9	1.460863
N7	H21	1.011338
C8	H18	1.092536
C8	C12	1.514080
C8	C11	1.516650
C9	H20	1.093220
C9	C13	1.515266
C9	H19	1.090043
C10	C16	1.482516
C10	C14	1.338233
C11	H22	1.090478
C11	H24	1.091553
C11	H23	1.090163
C12	H27	1.089922
C12	H25	1.091457
C12	H26	1.090740
C13	H30	1.090251
C13	H29	1.091281
C13	H28	1.090236
C14	C15	1.468502
C14	H31	1.081839
C16	H32	1.091564
C16	H33	1.083074
C16	H34	1.093105
C17	H35	1.087304
C17	H37	1.090425
C17	H36	1.091203

Solvation input


CPCM Dielectric	-0.02415265Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.53145553	Eh
Nuclear Repulsion	1587.56456695	Eh
Electronic Energy	-3076.09602248	Eh
One Electron Energy	-5200.81873610	Eh
Two Electron Energy	2124.72271362	Eh
Potential Energy	-2972.27493985	Eh
Kinetic Energy	1483.74348432	Eh
Virial Ratio	2.00322695
Dispersion correction	-0.015990609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.18596	-9.20125	-1.01529
y	13.04588	-10.91845	2.12743
z	4.22685	-3.63143	0.59542
μ [Debye]			6.17991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53145553	Eh
Final Single Point Energy	-1488.54744614
CPCM Dielectric	-0.02415265	Eh
Nuclear Repulsion	1587.56456695	Eh
Dispersion correction	-0.015990609	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License