Propetamphos_CONF75_octanol

Title:	Propetamphos_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394719
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_CONF75_octanol
S	-2.611455	-0.653599	1.624295
P	-2.053078	-0.113682	-0.137302
O	-0.862783	1.002166	-0.183768
O	3.491043	-0.365936	-0.576534
O	-1.357965	-1.240895	-1.040453
O	3.094880	0.407833	1.486062
N	-3.235167	0.522168	-1.084296
C	4.878159	-0.636881	-0.280830
C	-4.317829	1.348064	-0.561526
C	0.333343	0.897288	0.490493
C	5.612344	-0.572161	-1.602713
C	5.007406	-1.991174	0.388984
C	-3.898951	2.759238	-0.190728
C	1.346407	0.305127	-0.152866
C	2.707856	0.141535	0.370319
C	0.305345	1.548885	1.823119
C	-2.030682	-2.477798	-1.280669
H	5.259809	0.142957	0.382062
H	-4.745419	0.839645	0.302472
H	-5.096324	1.371809	-1.324516
H	-2.941313	0.770749	-2.022422
H	5.501646	0.404537	-2.075514
H	5.257918	-1.335247	-2.298141
H	6.676671	-0.740219	-1.437787
H	4.621569	-2.785130	-0.253144
H	4.479584	-2.031017	1.341904
H	6.058584	-2.203308	0.587491
H	-3.178843	2.759530	0.629190
H	-3.447289	3.276035	-1.038945
H	-4.764736	3.339856	0.130416
H	1.172674	-0.072507	-1.152556
H	-0.125201	2.548056	1.732344
H	1.288412	1.627797	2.271700
H	-0.342004	0.982989	2.497208
H	-2.931183	-2.327245	-1.878388
H	-1.339053	-3.110792	-1.832434
H	-2.297515	-2.972771	-0.345724

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	1.925232
P2	N7	1.642692
P2	O5	1.602958
P2	O3	1.632200
O3	C10	1.377078
O4	C8	1.443933
O4	C15	1.329451
O5	C17	1.428349
O6	C15	1.210613
N7	H21	1.014013
N7	C9	1.458612
C8	C12	1.516399
C8	C11	1.513470
C8	H18	1.092351
C9	H19	1.089870
C9	C13	1.518013
C9	H20	1.090308
C10	C16	1.483663
C10	C14	1.338232
C11	H24	1.090062
C11	H23	1.091576
C11	H22	1.090749
C12	H27	1.090587
C12	H26	1.090064
C12	H25	1.091588
C13	H29	1.091123
C13	H28	1.091248
C13	H30	1.090795
C14	H31	1.082668
C14	C15	1.467661
C16	H32	1.091766
C16	H33	1.083454
C16	H34	1.092563
C17	H36	1.087877
C17	H35	1.091254
C17	H37	1.091018

Solvation input


CPCM Dielectric	-0.02443247Eh
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	-1488.52974320	Eh
Nuclear Repulsion	1591.76053483	Eh
Electronic Energy	-3080.29027803	Eh
One Electron Energy	-5209.28570187	Eh
Two Electron Energy	2128.99542383	Eh
Potential Energy	-2972.27914941	Eh
Kinetic Energy	1483.74940621	Eh
Virial Ratio	2.00322180
Dispersion correction	-0.016209309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.13125	-10.63441	-0.50316
y	0.82701	-0.70783	0.11917
z	-5.98594	3.57679	-2.40915
μ [Debye]			6.26304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5297432	Eh
Final Single Point Energy	-1488.54595251
CPCM Dielectric	-0.02443247	Eh
Nuclear Repulsion	1591.76053483	Eh
Dispersion correction	-0.016209309	Eh

Report data

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