Terbufos_CONF604_water

Title:	Terbufos_CONF604_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390870
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_CONF604_water
S	1.939151	0.520836	0.615277
S	0.130566	-0.580570	-1.676355
S	-3.140138	-0.139634	-1.511835
P	-1.468766	0.212130	-0.616106
O	-1.400793	-0.303954	0.899914
O	-1.014322	1.734465	-0.449797
C	3.147966	-0.841943	0.902556
C	2.574686	-2.188010	0.489475
C	4.450756	-0.560182	0.168247
C	3.379773	-0.808518	2.410458
C	1.569194	0.430184	-1.136679
C	-2.130676	-1.449052	1.371535
C	-1.810139	2.653020	0.332959
C	-1.582749	-2.755122	0.846881
C	-1.341387	4.051460	0.028786
H	3.284912	-2.979336	0.741744
H	1.637794	-2.402297	1.003895
H	2.393186	-2.246165	-0.584115
H	4.323187	-0.558440	-0.915141
H	5.181103	-1.337734	0.402753
H	4.875128	0.399199	0.461983
H	4.106544	-1.576035	2.683007
H	3.778439	0.152966	2.739577
H	2.462296	-1.007357	2.966711
H	1.418560	1.443959	-1.500666
H	2.408177	0.015598	-1.696403
H	-2.045499	-1.404298	2.456635
H	-3.185882	-1.338557	1.113178
H	-2.865190	2.531805	0.077971
H	-1.685544	2.419997	1.391260
H	-2.121678	-3.576430	1.319941
H	-1.715702	-2.854352	-0.230945
H	-0.524157	-2.871854	1.078598
H	-1.923083	4.758324	0.620607
H	-0.290555	4.185513	0.286606
H	-1.479542	4.301098	-1.023323

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	C11	1.792885
S1	C7	1.844161
S2	C11	1.839164
S2	P4	2.076142
S3	P4	1.928614
P4	O6	1.597398
P4	O5	1.602897
O5	C12	1.437500
O6	C13	1.445605
C7	C10	1.525982
C7	C8	1.520257
C7	C9	1.521795
C8	H16	1.092821
C8	H18	1.090376
C8	H17	1.090098
C9	H21	1.089396
C9	H19	1.090874
C9	H20	1.092239
C10	H23	1.091653
C10	H24	1.091200
C10	H22	1.091587
C11	H26	1.090443
C11	H25	1.087620
C12	H28	1.091979
C12	H27	1.089358
C12	C14	1.510399
C13	H30	1.090791
C13	C15	1.505950
C13	H29	1.092174
C14	H33	1.089925
C14	H32	1.090519
C14	H31	1.090311
C15	H35	1.090270
C15	H36	1.090110
C15	H34	1.090082

Solvation input


CPCM Dielectric	-0.02213941Eh
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	-2042.18599212	Eh
Nuclear Repulsion	1725.72598832	Eh
Electronic Energy	-3767.91198044	Eh
One Electron Energy	-6246.99096573	Eh
Two Electron Energy	2479.07898529	Eh
Potential Energy	-4079.14941212	Eh
Kinetic Energy	2036.96342000	Eh
Virial Ratio	2.00256390
Dispersion correction	-0.018212498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.29638	-16.55480	1.74159
y	-3.95777	3.82785	-0.12993
z	14.22713	-12.74467	1.48246
μ [Debye]			5.82271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18599212	Eh
Final Single Point Energy	-2042.20420461
CPCM Dielectric	-0.02213941	Eh
Nuclear Repulsion	1725.72598832	Eh
Dispersion correction	-0.018212498	Eh

Report data

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