Mecarbam_CONF1092_octanol

Title:	Mecarbam_CONF1092_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382438
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Mecarbam_CONF1092_octanol
S	-0.833310	-0.216235	-1.993661
S	-0.060863	-1.516323	1.068780
P	-1.307589	-0.480142	0.023063
O	-1.584036	1.007164	0.525012
O	-2.792150	-1.056026	-0.110027
O	2.920436	0.081435	0.127191
O	1.136130	2.271934	-2.424287
O	2.301400	1.373281	1.842224
N	1.525889	1.804089	-0.258486
C	0.978469	-0.021131	-1.899533
C	1.276983	1.426710	-1.571351
C	-1.568320	1.361560	1.925258
C	-3.056914	-2.438085	-0.424194
C	1.196999	3.184251	0.092233
C	2.250333	1.073272	0.675359
C	-2.720096	0.762578	2.694935
C	-4.354252	-2.838566	0.227985
C	3.611868	-0.824371	1.007880
C	4.013581	-2.032382	0.202679
H	1.349307	-0.240940	-2.900432
H	1.368481	-0.768662	-1.219005
H	-1.622767	2.448835	1.930428
H	-0.610648	1.069423	2.359831
H	-2.237036	-3.065795	-0.067545
H	-3.113018	-2.539227	-1.509497
H	1.981110	3.872877	-0.221599
H	1.072519	3.264539	1.166005
H	0.263072	3.473259	-0.380900
H	-2.645468	-0.322707	2.771039
H	-3.680606	1.018571	2.247518
H	-2.707909	1.160997	3.710213
H	-5.184724	-2.218930	-0.111188
H	-4.290251	-2.775706	1.314461
H	-4.580173	-3.872106	-0.035110
H	2.959575	-1.109466	1.834170
H	4.485003	-0.315926	1.421039
H	4.573721	-2.712521	0.844547
H	3.144038	-2.572242	-0.173733
H	4.653803	-1.767700	-0.639198

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	2.088483
S1	C10	1.824683
S2	P3	1.929124
P3	O4	1.593880
P3	O5	1.597898
O4	C12	1.444483
O5	C13	1.441835
O6	C15	1.316536
O6	C18	1.440200
O7	C11	1.209026
O8	C15	1.205897
N9	C14	1.461513
N9	C11	1.388518
N9	C15	1.389597
C10	C11	1.514285
C10	H20	1.089787
C10	H21	1.083527
C12	H22	1.088650
C12	H23	1.091482
C12	C16	1.509228
C13	H24	1.092437
C13	H25	1.091449
C13	C17	1.506256
C14	H28	1.086094
C14	H27	1.083941
C14	H26	1.089737
C16	H30	1.090089
C16	H29	1.090507
C16	H31	1.090723
C17	H33	1.090173
C17	H34	1.090167
C17	H32	1.090262
C18	C19	1.506324
C18	H36	1.091596
C18	H35	1.090651
C19	H37	1.090110
C19	H38	1.090523
C19	H39	1.090274

Solvation input


CPCM Dielectric	-0.02706471Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1961.99279872	Eh
Nuclear Repulsion	2193.59057892	Eh
Electronic Energy	-4155.58337765	Eh
One Electron Energy	-7064.87326060	Eh
Two Electron Energy	2909.28988295	Eh
Potential Energy	-3918.35435162	Eh
Kinetic Energy	1956.36155289	Eh
Virial Ratio	2.00287843
Dispersion correction	-0.022651363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.21656	2.99444	-0.22212
y	-7.01837	5.69103	-1.32735
z	10.79724	-10.35472	0.44252
μ [Debye]			3.60094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99279872	Eh
Final Single Point Energy	-1962.01545009
CPCM Dielectric	-0.02706471	Eh
Nuclear Repulsion	2193.59057892	Eh
Dispersion correction	-0.022651363	Eh

Report data

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