Mecarbam_CONF158_gas

Title:	Mecarbam_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382555
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_CONF158_gas
S	-1.199973	1.233137	-1.144803
S	-1.018337	-0.482239	1.785460
P	-2.132388	0.022565	0.296622
O	-3.434019	0.897553	0.628794
O	-2.861977	-1.138926	-0.507693
O	4.444263	-0.421963	0.013259
O	0.312775	-1.211641	-1.518174
O	3.135019	1.380300	-0.170502
N	2.365856	-0.720678	-0.726944
C	0.542363	1.014573	-0.722060
C	1.041448	-0.385030	-1.035170
C	-3.312229	2.102512	1.387391
C	-2.503528	-2.521917	-0.396668
C	2.769135	-2.113733	-0.918510
C	3.304538	0.194134	-0.274996
C	-4.697825	2.650583	1.629528
C	-3.426285	-3.229596	0.567120
C	5.532416	0.383851	0.479077
C	5.417594	0.711331	1.951495
H	0.698435	1.257767	0.327277
H	1.076004	1.764834	-1.303977
H	-2.700015	2.822770	0.836693
H	-2.806072	1.890085	2.332982
H	-1.464666	-2.624977	-0.082266
H	-2.587649	-2.928303	-1.403960
H	3.580700	-2.188497	-1.639256
H	1.919227	-2.667684	-1.295977
H	3.088319	-2.556861	0.021888
H	-5.307398	1.949753	2.198649
H	-5.208504	2.870222	0.692722
H	-4.627797	3.576626	2.200066
H	-4.469960	-3.123329	0.272593
H	-3.306963	-2.839380	1.577605
H	-3.188786	-4.294005	0.588154
H	5.610458	1.292542	-0.119400
H	6.415470	-0.224430	0.288073
H	5.317251	-0.192082	2.552446
H	6.321995	1.226590	2.276260
H	4.571663	1.364696	2.156032

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	2.100616
S1	C10	1.806161
S2	P3	1.926804
P3	O4	1.603180
P3	O5	1.590058
O4	C12	1.429066
O5	C13	1.432996
O6	C15	1.327268
O6	C18	1.431922
O7	C11	1.203139
O8	C15	1.202766
N9	C15	1.386457
N9	C14	1.462851
N9	C11	1.400614
C10	H20	1.088398
C10	H21	1.089170
C10	C11	1.518556
C12	H23	1.093372
C12	C16	1.509599
C12	H22	1.094005
C13	H24	1.090277
C13	H25	1.089432
C13	C17	1.510357
C14	H26	1.087981
C14	H27	1.082445
C14	H28	1.087469
C16	H31	1.089942
C16	H29	1.089330
C16	H30	1.089330
C17	H32	1.089631
C17	H34	1.090786
C17	H33	1.089764
C18	C19	1.512760
C18	H35	1.090864
C18	H36	1.089161
C19	H39	1.088265
C19	H38	1.090369
C19	H37	1.089663

Total SCF energy

	Value	Units
Total Energy	-1961.97515224	Eh
Nuclear Repulsion	2082.40572418	Eh
Electronic Energy	-4044.38087642	Eh
One Electron Energy	-6842.77603293	Eh
Two Electron Energy	2798.39515651	Eh
Potential Energy	-3918.37839776	Eh
Kinetic Energy	1956.40324552	Eh
Virial Ratio	2.00284804
Dispersion correction	-0.018141107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81453	-4.41359	1.40094
y	-2.84325	2.72034	-0.12291
z	9.26043	-9.06858	0.19185
μ [Debye]			3.60770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97515224	Eh
Final Single Point Energy	-1961.99329335
Nuclear Repulsion	2082.40572418	Eh
Dispersion correction	-0.018141107	Eh

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