Cadusafos_CONF332_water

Title:	Cadusafos_CONF332_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386928
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_CONF332_water
S	1.466432	0.038468	-0.540679
S	-1.747172	-0.646086	-0.632784
P	-0.299794	0.313072	0.505871
O	-0.675999	1.863757	0.396124
O	-0.225443	-0.095654	1.933853
C	2.684241	0.693253	0.698416
C	-1.785231	-2.314313	0.179238
C	3.696931	1.569030	-0.027078
C	-3.137973	-2.920476	-0.187199
C	3.318672	-0.475244	1.426132
C	-0.602082	-3.158319	-0.247066
C	3.114693	2.852280	-0.594733
C	-3.375646	-4.255143	0.507410
C	-0.863187	2.545529	-0.859096
C	-0.762069	4.028652	-0.617704
H	2.130417	1.313806	1.406295
H	-1.758778	-2.133912	1.254778
H	4.193849	0.991567	-0.811601
H	4.473135	1.815518	0.702720
H	-3.929903	-2.224564	0.097852
H	-3.204144	-3.050604	-1.271349
H	4.027691	-0.105795	2.169763
H	3.860389	-1.125302	0.738113
H	2.570871	-1.075244	1.943004
H	-0.625537	-4.121832	0.263093
H	0.346484	-2.685833	0.004763
H	-0.615615	-3.342633	-1.322102
H	2.618451	3.435228	0.183626
H	2.385164	2.657243	-1.382092
H	3.899763	3.476609	-1.022377
H	-4.389987	-4.605026	0.315520
H	-3.256611	-4.165730	1.589244
H	-2.693825	-5.030533	0.158462
H	-1.845632	2.284186	-1.258366
H	-0.105850	2.222119	-1.576997
H	-0.920914	4.550682	-1.561097
H	-1.518259	4.374463	0.087115
H	0.223125	4.305488	-0.241553

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	2.071287
S1	C6	1.856653
S2	P3	2.076396
S2	C7	1.855750
P3	O5	1.487184
P3	O4	1.599437
O4	C14	1.440635
C6	H16	1.092199
C6	C10	1.515737
C6	C8	1.522783
C7	H17	1.090885
C7	C9	1.526964
C7	C11	1.514570
C8	H19	1.093551
C8	C12	1.519198
C8	H18	1.093557
C9	H21	1.093935
C9	C13	1.523255
C9	H20	1.092108
C10	H23	1.090597
C10	H22	1.091873
C10	H24	1.089203
C11	H27	1.090806
C11	H25	1.090491
C11	H26	1.089237
C12	H30	1.090413
C12	H29	1.090957
C12	H28	1.091754
C13	H33	1.089896
C13	H32	1.092030
C13	H31	1.090013
C14	C15	1.506037
C14	H34	1.092206
C14	H35	1.092490
C15	H37	1.090036
C15	H36	1.089834
C15	H38	1.090291

Solvation input


CPCM Dielectric	-0.02708631Eh
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	-1683.31641696	Eh
Nuclear Repulsion	1559.28549190	Eh
Electronic Energy	-3242.60190886	Eh
One Electron Energy	-5416.50212725	Eh
Two Electron Energy	2173.90021839	Eh
Potential Energy	-3361.86000486	Eh
Kinetic Energy	1678.54358790	Eh
Virial Ratio	2.00284343
Dispersion correction	-0.017620954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.71183	-5.21570	0.49613
y	-2.26227	2.46594	0.20368
z	-1.40769	-0.07534	-1.48303
μ [Debye]			4.00849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31641696	Eh
Final Single Point Energy	-1683.33403791
CPCM Dielectric	-0.02708631	Eh
Nuclear Repulsion	1559.2854919	Eh
Dispersion correction	-0.017620954	Eh

Report data

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