Cadusafos_CONF548_octanol

Title:	Cadusafos_CONF548_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387006
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF548_octanol
S	1.274804	-0.042063	-0.702002
S	-1.886931	-0.679565	-0.840763
P	-0.464054	0.152207	0.415133
O	-0.872004	1.696596	0.457413
O	-0.365198	-0.390711	1.792845
C	2.553614	0.405420	0.565004
C	-1.524048	-2.488830	-0.637282
C	3.649588	1.180066	-0.163806
C	-2.698657	-3.169636	0.053349
C	3.043026	-0.849440	1.261502
C	-1.229681	-3.072313	-2.006633
C	4.741770	1.677809	0.773712
C	-2.947231	-2.718417	1.482227
C	-1.042064	2.516765	-0.711661
C	-1.101649	3.957392	-0.275594
H	2.075670	1.072141	1.286652
H	-0.634308	-2.573062	-0.008350
H	3.198732	2.034707	-0.673242
H	4.091226	0.549498	-0.941523
H	-3.602242	-3.034919	-0.549546
H	-2.487075	-4.243656	0.045204
H	2.220353	-1.393697	1.722094
H	3.749579	-0.597420	2.054207
H	3.546286	-1.519443	0.562508
H	-1.015244	-4.138596	-1.909983
H	-0.363126	-2.598196	-2.467263
H	-2.078876	-2.965246	-2.683947
H	4.327314	2.279435	1.585388
H	5.449849	2.304616	0.230273
H	5.309564	0.860675	1.219653
H	-2.068018	-2.876124	2.109526
H	-3.770459	-3.283632	1.921186
H	-3.211618	-1.661728	1.536554
H	-1.966517	2.232549	-1.221044
H	-0.210832	2.354824	-1.402842
H	-1.255688	4.587901	-1.151624
H	-1.928836	4.134758	0.412000
H	-0.173826	4.269897	0.203979

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	2.075899
S1	C6	1.854966
S2	P3	2.072124
S2	C7	1.856483
P3	O5	1.484124
P3	O4	1.597920
O4	C14	1.438170
C6	C10	1.516347
C6	H16	1.092576
C6	C8	1.527220
C7	H17	1.092835
C7	C11	1.517309
C7	C9	1.523212
C8	H18	1.092340
C8	C12	1.523007
C8	H19	1.094305
C9	H21	1.094693
C9	C13	1.518907
C9	H20	1.094576
C10	H23	1.091381
C10	H22	1.088647
C10	H24	1.091223
C11	H25	1.091918
C11	H27	1.091490
C11	H26	1.089901
C12	H30	1.090395
C12	H29	1.090683
C12	H28	1.092037
C13	H32	1.090806
C13	H31	1.091509
C13	H33	1.090616
C14	H34	1.093098
C14	C15	1.506357
C14	H35	1.093116
C15	H37	1.090175
C15	H36	1.090274
C15	H38	1.090186

Solvation input


CPCM Dielectric	-0.02243585Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1683.32799022	Eh
Nuclear Repulsion	1558.13826648	Eh
Electronic Energy	-3241.46625670	Eh
One Electron Energy	-5414.17273444	Eh
Two Electron Energy	2172.70647774	Eh
Potential Energy	-3361.84819151	Eh
Kinetic Energy	1678.52020129	Eh
Virial Ratio	2.00286430
Dispersion correction	-0.016959822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.28717	-8.58201	0.70516
y	-1.55551	1.83653	0.28102
z	1.05908	-2.62330	-1.56422
μ [Debye]			4.41938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32799022	Eh
Final Single Point Energy	-1683.34495004
CPCM Dielectric	-0.02243585	Eh
Nuclear Repulsion	1558.13826648	Eh
Dispersion correction	-0.016959822	Eh

Report data

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