Propetamphos_CONF250_octanol

Title:	Propetamphos_CONF250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394827
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_CONF250_octanol
S	-2.659691	-2.022446	-0.836419
P	-2.140552	-0.315000	-0.114586
O	-1.006411	-0.332537	1.054942
O	3.332056	0.561213	-0.132880
O	-1.400343	0.681758	-1.135827
O	3.134626	-1.544772	0.596592
N	-3.352643	0.509169	0.601717
C	4.751358	0.419895	-0.360591
C	-3.263640	1.864623	1.130408
C	0.250202	-0.881293	0.939102
C	5.508585	0.653084	0.931888
C	5.109954	1.427822	-1.431575
C	-3.882362	2.905119	0.216457
C	1.229363	-0.088113	0.487910
C	2.639702	-0.469315	0.342708
C	0.306222	-2.282436	1.423561
C	-1.930973	0.862469	-2.448790
H	4.953290	-0.587550	-0.732007
H	-2.216935	2.106179	1.316511
H	-3.753596	1.879133	2.105254
H	-4.257184	0.062635	0.622883
H	6.580128	0.563508	0.749257
H	5.246293	-0.074731	1.699736
H	5.319036	1.653669	1.324531
H	4.914068	2.450827	-1.105425
H	4.555871	1.246167	-2.353341
H	6.172010	1.350567	-1.665038
H	-4.929425	2.679381	0.009253
H	-3.841645	3.889658	0.684897
H	-3.351902	2.966229	-0.734516
H	0.981850	0.928108	0.209601
H	1.316440	-2.669480	1.475218
H	-0.282673	-2.923795	0.763237
H	-0.147623	-2.345785	2.414436
H	-1.369900	1.674685	-2.905268
H	-1.805740	-0.040703	-3.046660
H	-2.988420	1.132027	-2.427379

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	1.925077
P2	O3	1.629227
P2	N7	1.631413
P2	O5	1.607597
O3	C10	1.376092
O4	C8	1.444383
O4	C15	1.329483
O5	C17	1.427619
O6	C15	1.210791
N7	H21	1.008977
N7	C9	1.457632
C8	H18	1.092553
C8	C12	1.513775
C8	C11	1.516005
C9	H19	1.090218
C9	H20	1.091143
C9	C13	1.516824
C10	C16	1.483590
C10	C14	1.338456
C11	H22	1.090680
C11	H24	1.091452
C11	H23	1.090001
C12	H27	1.090154
C12	H25	1.091460
C12	H26	1.090715
C13	H29	1.091060
C13	H30	1.090629
C13	H28	1.090978
C14	C15	1.468147
C14	H31	1.082323
C16	H34	1.091706
C16	H32	1.083057
C16	H33	1.092779
C17	H37	1.091473
C17	H36	1.090345
C17	H35	1.087598

Solvation input


CPCM Dielectric	-0.02438064Eh
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	-1488.53060323	Eh
Nuclear Repulsion	1590.17350335	Eh
Electronic Energy	-3078.70410658	Eh
One Electron Energy	-5205.96090067	Eh
Two Electron Energy	2127.25679410	Eh
Potential Energy	-2972.27416697	Eh
Kinetic Energy	1483.74356374	Eh
Virial Ratio	2.00322633
Dispersion correction	-0.016414235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.03537	-12.71013	-0.67475
y	15.83313	-13.28444	2.54869
z	-1.19307	1.10994	-0.08313
μ [Debye]			6.70478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53060323	Eh
Final Single Point Energy	-1488.54701746
CPCM Dielectric	-0.02438064	Eh
Nuclear Repulsion	1590.17350335	Eh
Dispersion correction	-0.016414235	Eh

Report data

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