Terbufos_CONF601_octanol

Title:	Terbufos_CONF601_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391238
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF601_octanol
S	1.593070	-1.254335	0.613809
S	0.146956	0.155180	-1.784217
S	-2.990661	1.145533	-1.345418
P	-1.464590	0.344693	-0.482786
O	-1.604402	-1.157267	0.041848
O	-0.975705	1.107289	0.842545
C	3.250400	-0.449279	0.613807
C	3.632909	-0.412867	2.091044
C	4.256376	-1.286860	-0.163104
C	3.174942	0.964972	0.058866
C	1.091340	-1.272845	-1.106280
C	-2.588876	-1.514103	1.034459
C	-1.147142	2.521965	1.036419
C	-2.683070	-3.015684	1.075273
C	-0.280628	3.359087	0.127859
H	3.677567	-1.412823	2.526003
H	4.621736	0.037098	2.200711
H	2.932014	0.183206	2.677530
H	5.247826	-0.831458	-0.097292
H	4.008082	-1.355195	-1.223498
H	4.325948	-2.300618	0.233467
H	2.899995	0.981660	-0.996110
H	2.450919	1.569276	0.605560
H	4.151798	1.447464	0.148086
H	1.954929	-1.351787	-1.768098
H	0.494289	-2.168143	-1.263680
H	-2.282007	-1.113328	2.002223
H	-3.551798	-1.069666	0.769879
H	-2.200782	2.779279	0.911999
H	-0.882581	2.689399	2.079725
H	-1.729217	-3.469577	1.345888
H	-3.416590	-3.307473	1.827154
H	-3.005691	-3.423182	0.117091
H	-0.392245	4.408524	0.405494
H	0.774044	3.100835	0.220735
H	-0.570996	3.266710	-0.919391

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	C7	1.842514
S1	C11	1.791865
S2	P4	2.080077
S2	C11	1.841389
S3	P4	1.927270
P4	O6	1.605323
P4	O5	1.597082
O5	C12	1.442844
O6	C13	1.438154
C7	C8	1.526391
C7	C10	1.521105
C7	C9	1.522209
C8	H17	1.091913
C8	H18	1.091111
C8	H16	1.091373
C9	H19	1.093021
C9	H20	1.091217
C9	H21	1.090786
C10	H23	1.090077
C10	H24	1.093163
C10	H22	1.090343
C11	H26	1.087568
C11	H25	1.090881
C12	H27	1.091493
C12	C14	1.505086
C12	H28	1.093044
C13	H30	1.089272
C13	H29	1.091718
C13	C15	1.509007
C14	H32	1.090191
C14	H31	1.090453
C14	H33	1.090070
C15	H34	1.091264
C15	H36	1.090679
C15	H35	1.089795

Solvation input


CPCM Dielectric	-0.01859557Eh
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	-2042.19718004	Eh
Nuclear Repulsion	1729.33435554	Eh
Electronic Energy	-3771.53153557	Eh
One Electron Energy	-6254.13489956	Eh
Two Electron Energy	2482.60336399	Eh
Potential Energy	-4079.14879626	Eh
Kinetic Energy	2036.95161622	Eh
Virial Ratio	2.00257520
Dispersion correction	-0.018331867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.77072	-18.03737	1.73334
y	-1.35468	1.05652	-0.29816
z	12.39011	-11.09461	1.29550
μ [Debye]			5.55236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19718004	Eh
Final Single Point Energy	-2042.2155119
CPCM Dielectric	-0.01859557	Eh
Nuclear Repulsion	1729.33435554	Eh
Dispersion correction	-0.018331867	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License