bensulide_CONF333_water

Title:	bensulide_CONF333_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379668
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H24NO4PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
bensulide_CONF333_water
S	-1.726467	2.459423	-0.686740
S	-0.259024	-0.505628	1.633571
S	3.152536	-0.288106	1.566159
P	1.535684	-0.711802	0.599183
O	1.271694	0.145601	-0.724597
O	1.407322	-2.211474	0.060269
O	-1.037936	2.666658	-1.953368
O	-2.746572	3.404872	-0.256233
N	-0.555807	2.464707	0.455199
C	-0.874309	2.216765	1.853120
C	-0.038548	1.108696	2.460476
C	2.331747	0.383065	-1.700428
C	2.070888	-3.340741	0.691940
C	-2.470058	0.849520	-0.708439
C	2.785231	1.818725	-1.571567
C	1.768344	0.060584	-3.065654
C	2.201686	-4.409003	-0.367812
C	1.287393	-3.794747	1.903664
C	-3.538976	0.581751	0.137166
C	-1.931884	-0.137181	-1.524550
C	-4.056625	-0.704281	0.182003
C	-2.461841	-1.415822	-1.473081
C	-3.515647	-1.702685	-0.615200
H	-1.932973	1.984959	1.971115
H	-0.693884	3.121396	2.436799
H	1.023115	1.362275	2.465396
H	-0.336457	0.971718	3.499064
H	3.168963	-0.287031	-1.486301
H	3.066980	-3.014848	1.001757
H	0.324769	2.093708	0.115469
H	3.570300	2.020788	-2.300761
H	3.189562	2.019811	-0.579911
H	1.962118	2.509139	-1.762951
H	2.540012	0.216165	-3.820052
H	1.442765	-0.977740	-3.130651
H	0.926362	0.709769	-3.310892
H	2.740677	-5.261150	0.045690
H	2.763664	-4.047453	-1.229258
H	1.226539	-4.760517	-0.707767
H	0.265339	-4.067722	1.637325
H	1.768728	-4.670659	2.338832
H	1.251463	-3.025083	2.675210
H	-3.975192	1.356146	0.753284
H	-1.118021	0.077456	-2.201896
H	-4.888004	-0.922229	0.838611
H	-2.051124	-2.189746	-2.107396
H	-3.922845	-2.704391	-0.575439

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	C14	1.773467
S1	O7	1.456492
S1	O8	1.455962
S1	N9	1.635389
S2	C11	1.827135
S2	P4	2.081692
S3	P4	1.931003
P4	O5	1.599132
P4	O6	1.598725
O5	C12	1.460256
O6	C13	1.454157
N9	H30	1.014136
N9	C10	1.455026
C10	H25	1.091600
C10	H24	1.090150
C10	C11	1.514990
C11	H27	1.089118
C11	H26	1.091538
C12	C15	1.511083
C12	C16	1.511707
C12	H28	1.093531
C13	H29	1.092882
C13	C18	1.512700
C13	C17	1.510419
C14	C20	1.388973
C14	C19	1.389005
C15	H32	1.089633
C15	H31	1.090361
C15	H33	1.091244
C16	H36	1.091108
C16	H34	1.090318
C16	H35	1.090111
C17	H38	1.090242
C17	H37	1.089793
C17	H39	1.090891
C18	H41	1.090081
C18	H42	1.090393
C18	H40	1.090892
C19	C21	1.387029
C19	H43	1.081468
C20	H44	1.080389
C20	C22	1.385073
C21	H45	1.081585
C21	C23	1.387444
C22	H46	1.081666
C22	C23	1.388797
C23	H47	1.082038

Solvation input


CPCM Dielectric	-0.04073886Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2439.77615223	Eh
Nuclear Repulsion	3022.50743786	Eh
Electronic Energy	-5462.28359009	Eh
One Electron Energy	-9372.50393942	Eh
Two Electron Energy	3910.22034933	Eh
Potential Energy	-4872.50995208	Eh
Kinetic Energy	2432.73379985	Eh
Virial Ratio	2.00289483
Dispersion correction	-0.032362288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.42306	-9.94499	0.47807
y	-16.30997	13.24151	-3.06846
z	-4.43765	5.50665	1.06899
μ [Debye]			8.34808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.77615223	Eh
Final Single Point Energy	-2439.80851452
CPCM Dielectric	-0.04073886	Eh
Nuclear Repulsion	3022.50743786	Eh
Dispersion correction	-0.032362288	Eh

Report data

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