bensulide_CONF127_gas

Title:	bensulide_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379707
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_CONF127_gas
S	-1.778646	2.191458	-0.653004
S	0.250255	-1.036809	1.801291
S	2.723139	1.009381	0.644057
P	1.748282	-0.643775	0.390522
O	1.027406	-0.848951	-1.012170
O	2.610575	-1.989291	0.474469
O	-1.119293	2.203413	-1.944168
O	-2.414741	3.397428	-0.154850
N	-0.658919	1.597627	0.415863
C	-1.028461	1.463786	1.808404
C	-0.020135	0.600414	2.546493
C	1.537413	-0.271168	-2.245451
C	3.482554	-2.237426	1.598488
C	-2.992980	0.897382	-0.593133
C	0.502384	-0.560309	-3.309837
C	2.898939	-0.840988	-2.592010
C	4.914595	-2.160701	1.111665
C	3.112924	-3.586905	2.176526
C	-2.603767	-0.421059	-0.790258
C	-4.320384	1.237509	-0.383367
C	-3.570087	-1.412379	-0.774811
C	-5.278996	0.235059	-0.378938
C	-4.904880	-1.085502	-0.573419
H	-2.010829	0.991335	1.859222
H	-1.104458	2.427732	2.323730
H	0.946484	1.098000	2.636131
H	-0.380526	0.401658	3.556519
H	1.613997	0.809000	-2.096558
H	3.322891	-1.465043	2.359103
H	0.268234	1.979769	0.243981
H	0.373770	-1.633381	-3.457120
H	0.829394	-0.127564	-4.255215
H	-0.457642	-0.111717	-3.064221
H	3.221766	-0.442614	-3.554071
H	3.657303	-0.568248	-1.858741
H	2.864204	-1.927935	-2.669783
H	5.140672	-1.168503	0.722162
H	5.101040	-2.895015	0.326989
H	5.601127	-2.363823	1.933996
H	3.234874	-4.378393	1.436163
H	3.755993	-3.818337	3.025761
H	2.080337	-3.594750	2.524534
H	-1.560960	-0.674081	-0.924076
H	-4.600569	2.269261	-0.222391
H	-3.278536	-2.444222	-0.915838
H	-6.317975	0.488787	-0.217668
H	-5.655016	-1.865209	-0.563130

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	O8	1.451598
S1	C14	1.775619
S1	O7	1.449825
S1	N9	1.657981
S2	C11	1.819048
S2	P4	2.094953
S3	P4	1.935859
P4	O5	1.590379
P4	O6	1.600315
O5	C12	1.454277
O6	C13	1.444070
N9	C10	1.446943
N9	H30	1.017442
C10	C11	1.518851
C10	H25	1.095686
C10	H24	1.091256
C11	H27	1.090659
C11	H26	1.090862
C12	H28	1.093068
C12	C16	1.516097
C12	C15	1.512549
C13	H29	1.095720
C13	C18	1.513885
C13	C17	1.514472
C14	C20	1.386250
C14	C19	1.388752
C15	H31	1.090742
C15	H32	1.089928
C15	H33	1.087755
C16	H34	1.090175
C16	H35	1.089581
C16	H36	1.090279
C17	H37	1.089624
C17	H38	1.090732
C17	H39	1.090327
C18	H42	1.089682
C18	H41	1.090091
C18	H40	1.090625
C19	H43	1.081376
C19	C21	1.384460
C20	H44	1.081170
C20	C22	1.387034
C21	C23	1.388913
C21	H45	1.081476
C22	C23	1.386242
C22	H46	1.081602
C23	H47	1.082013

Total SCF energy

	Value	Units
Total Energy	-2439.75525349	Eh
Nuclear Repulsion	2964.65765071	Eh
Electronic Energy	-5404.41290420	Eh
One Electron Energy	-9256.64327694	Eh
Two Electron Energy	3852.23037274	Eh
Potential Energy	-4872.53641357	Eh
Kinetic Energy	2432.78116008	Eh
Virial Ratio	2.00286672
Dispersion correction	-0.030493944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.89135	-13.94749	-0.05613
y	-17.22414	15.38319	-1.84095
z	-1.42670	2.48223	1.05554
μ [Debye]			5.39579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.75525349	Eh
Final Single Point Energy	-2439.78574743
Nuclear Repulsion	2964.65765071	Eh
Dispersion correction	-0.030493944	Eh

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