Propetamphos_CONF256_octanol

Title:	Propetamphos_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394821
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_CONF256_octanol
S	-2.634435	-1.822878	-1.311115
P	-2.127982	-0.319627	-0.217891
O	-1.072557	-0.618267	0.988222
O	3.297321	0.618247	0.363839
O	-1.296779	0.836773	-0.962894
O	3.124920	-1.607832	0.510190
N	-3.364888	0.368459	0.593405
C	4.724681	0.565731	0.152123
C	-3.290487	1.586622	1.390096
C	0.205062	-1.099960	0.816312
C	5.265756	1.906173	0.600608
C	5.022438	0.282524	-1.307124
C	-3.812819	2.811053	0.663240
C	1.185133	-0.201596	0.662425
C	2.612035	-0.511086	0.512530
C	0.277340	-2.578834	0.907107
C	-1.711315	1.305271	-2.244802
H	5.148797	-0.222600	0.778565
H	-2.257537	1.745297	1.700439
H	-3.858175	1.422279	2.307463
H	-4.282396	-0.018202	0.429970
H	4.863771	2.724553	0.000531
H	6.350605	1.916432	0.492900
H	5.036887	2.100995	1.649129
H	4.594984	1.052111	-1.952478
H	4.640530	-0.687009	-1.626548
H	6.101577	0.276458	-1.465619
H	-3.782141	3.681046	1.321054
H	-3.213275	3.038925	-0.218711
H	-4.847317	2.672399	0.345318
H	0.923616	0.848580	0.648069
H	-0.194760	-2.911777	1.833885
H	1.293818	-2.951281	0.878082
H	-0.286661	-3.026861	0.085644
H	-0.998437	2.068670	-2.544318
H	-1.702336	0.500063	-2.979741
H	-2.708741	1.744304	-2.208618

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	1.926499
P2	O3	1.630281
P2	N7	1.631441
P2	O5	1.607230
O3	C10	1.376187
O4	C8	1.443931
O4	C15	1.329330
O5	C17	1.426401
O6	C15	1.210747
N7	H21	1.008979
N7	C9	1.457454
C8	C12	1.516004
C8	C11	1.513501
C8	H18	1.092598
C9	H20	1.091256
C9	C13	1.516701
C9	H19	1.090173
C10	C14	1.338386
C10	C16	1.483420
C11	H23	1.090231
C11	H24	1.090749
C11	H22	1.091527
C12	H25	1.091542
C12	H26	1.089899
C12	H27	1.090733
C13	H28	1.091122
C13	H29	1.090512
C13	H30	1.091094
C14	C15	1.467754
C14	H31	1.082343
C16	H32	1.092084
C16	H33	1.082953
C16	H34	1.092532
C17	H36	1.090218
C17	H37	1.090375
C17	H35	1.086592

Solvation input


CPCM Dielectric	-0.02448512Eh
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	-1488.53022917	Eh
Nuclear Repulsion	1594.19017330	Eh
Electronic Energy	-3082.72040247	Eh
One Electron Energy	-5213.95533238	Eh
Two Electron Energy	2131.23492990	Eh
Potential Energy	-2972.27991730	Eh
Kinetic Energy	1483.74968813	Eh
Virial Ratio	2.00322193
Dispersion correction	-0.016448471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.91194	-12.54813	-0.63618
y	15.98917	-13.41673	2.57245
z	-0.19507	0.52997	0.33489
μ [Debye]			6.78920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53022917	Eh
Final Single Point Energy	-1488.54667764
CPCM Dielectric	-0.02448512	Eh
Nuclear Repulsion	1594.1901733	Eh
Dispersion correction	-0.016448471	Eh

Report data

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