Terbufos_CONF358_water

Title:	Terbufos_CONF358_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390995
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_CONF358_water
S	2.007866	-0.491950	1.436313
S	0.397179	-1.066556	-1.159949
S	-2.210289	0.665671	-2.101102
P	-1.383123	-0.182008	-0.583140
O	-2.187671	-1.375834	0.115682
O	-1.066944	0.729063	0.695520
C	3.540577	-0.090962	0.485958
C	4.059781	-1.299484	-0.275938
C	3.281750	1.077103	-0.457488
C	4.546434	0.322586	1.556406
C	1.105289	-1.662806	0.425966
C	-3.631671	-1.368686	0.191671
C	-0.461154	2.030838	0.551278
C	-4.163801	-0.357497	1.175253
C	-1.500260	3.113362	0.700909
H	4.189822	-2.165800	0.373899
H	3.407803	-1.584790	-1.102941
H	5.032752	-1.057911	-0.708927
H	2.537086	0.831761	-1.213247
H	4.207169	1.344147	-0.974014
H	2.936884	1.957419	0.085919
H	4.179841	1.155592	2.158865
H	4.785040	-0.503853	2.225784
H	5.471922	0.648316	1.077840
H	1.729940	-2.510250	0.145235
H	0.307451	-2.063619	1.050888
H	-4.040388	-1.197912	-0.805920
H	-3.893972	-2.380778	0.493821
H	0.293963	2.092123	1.332380
H	0.054238	2.111612	-0.408594
H	-3.732238	-0.494234	2.166327
H	-3.984575	0.668420	0.852962
H	-5.242894	-0.489308	1.259140
H	-1.010252	4.087074	0.673758
H	-2.232169	3.082239	-0.105403
H	-2.024906	3.031717	1.652932

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	1.847476
S1	C11	1.790628
S2	C11	1.836317
S2	P4	2.069930
S3	P4	1.925350
P4	O5	1.600272
P4	O6	1.601559
O5	C12	1.446016
O6	C13	1.443054
C7	C10	1.525985
C7	C9	1.523633
C7	C8	1.520060
C8	H18	1.092021
C8	H17	1.091059
C8	H16	1.090735
C9	H20	1.092937
C9	H21	1.090495
C9	H19	1.088985
C10	H24	1.091629
C10	H22	1.091442
C10	H23	1.089955
C11	H26	1.089828
C11	H25	1.089569
C12	H28	1.088314
C12	C14	1.507680
C12	H27	1.091513
C13	H30	1.092478
C13	C15	1.507975
C13	H29	1.088153
C14	H32	1.090183
C14	H33	1.090345
C14	H31	1.089574
C15	H36	1.090077
C15	H34	1.090394
C15	H35	1.089403

Solvation input


CPCM Dielectric	-0.01911683Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18630421	Eh
Nuclear Repulsion	1721.22826581	Eh
Electronic Energy	-3763.41457002	Eh
One Electron Energy	-6237.78621363	Eh
Two Electron Energy	2474.37164361	Eh
Potential Energy	-4079.17212687	Eh
Kinetic Energy	2036.98582266	Eh
Virial Ratio	2.00255303
Dispersion correction	-0.018809788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.97505	-11.97588	0.99917
y	7.42754	-7.61376	-0.18622
z	10.24753	-9.00150	1.24603
μ [Debye]			4.08716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18630421	Eh
Final Single Point Energy	-2042.205114
CPCM Dielectric	-0.01911683	Eh
Nuclear Repulsion	1721.22826581	Eh
Dispersion correction	-0.018809788	Eh

Report data

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